4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C19H17N5S — CID 135620411

IUPAC4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C19H17N5S/c1-12-7-3-4-8-14(12)18-22-23-19(25)24(18)20-11-16-13(2)21-17-10-6-5-9-15(16)17/h3-11,21H,1-2H3,(H,23,25)/b20-11+
InChIKeyMDRVKNXPLFUUKC-RGVLZGJSSA-N
MW347.45 g/mol
LogP4.59
Rot. Bonds3

About 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135620411) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135620411
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C19H17N5S/c1-12-7-3-4-8-14(12)18-22-23-19(25)24(18)20-11-16-13(2)21-17-10-6-5-9-15(16)17/h3-11,21H,1-2H3,(H,23,25)/b20-11+
InChIKeyMDRVKNXPLFUUKC-RGVLZGJSSA-N
XLogP4.59
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873977
3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135846452
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 886889
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 948388
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5423287
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4856529
3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 22525071
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514
4-[(Z)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885190

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135620411) is 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MDRVKNXPLFUUKC-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5S/c1-12-7-3-4-8-14(12)18-22-23-19(25)24(18)20-11-16-13(2)21-17-10-6-5-9-15(16)17/h3-11,21H,1-2H3,(H,23,25)/b20-11+.
What are the key properties of 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 347.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135620411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).