I96
概要
表記: | N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE |
組成式: | C16 H18 N4 S2 |
電荷: | 0 |
化学式量: | 330.471 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | N-[2-(1-methylethyl)phenyl]-3-[(thiophen-2-ylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amine |
OpenEye OEToolkits | 1.5.0 | N-(2-propan-2-ylphenyl)-5-(thiophen-2-ylmethylsulfanyl)-2H-1,2,4-triazol-3-amine |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n3c(SCc1sccc1)nc(Nc2ccccc2C(C)C)n3 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2 |
SMILES | CACTVS | 3.341 | CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3 |
InChI | InChI | 1.03 | InChI=1S/C16H18N4S2/c1-11(2)13-7-3-4-8-14(13)17-15-18-16(20-19-15)22-10-12-6-5-9-21-12/h3-9,11H,10H2,1-2H3,(H2,17,18,19,20) |
InChIKey | InChI | 1.03 | QMNSHLAPQLBIGP-UHFFFAOYSA-N |