3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C12H12N4S — CID 7672206

IUPAC3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\C=C/c1ccccc1
InChIInChI=1S/C12H12N4S/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,15,17)/b8-5-,13-9-
InChIKeyJMPVXASTGYAHQT-GNMLYANXSA-N
MW244.32 g/mol
LogP2.80
Rot. Bonds3

About 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 7672206) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID7672206
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\C=C/c1ccccc1
InChIInChI=1S/C12H12N4S/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,15,17)/b8-5-,13-9-
InChIKeyJMPVXASTGYAHQT-GNMLYANXSA-N
XLogP2.80
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one
CID 3861874
3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione
CID 3771771
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6134921
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405418
4-[[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 12004480
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 7672206) is 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\C=C/c1ccccc1.
What is the InChIKey of 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JMPVXASTGYAHQT-GNMLYANXSA-N. The full InChI is InChI=1S/C12H12N4S/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,15,17)/b8-5-,13-9-.
What are the key properties of 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 244.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7672206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).