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

C13H14N4S — CID 6863578

IUPAC3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S
InChIInChI=1S/C13H14N4S/c1-10(8-12-6-4-3-5-7-12)9-14-17-11(2)15-16-13(17)18/h3-9H,1-2H3,(H,16,18)/b10-8-,14-9+
InChIKeyCVGOFVLFLMTLSP-YYTLBARXSA-N
MW258.35 g/mol
LogP3.19
Rot. Bonds3

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

3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6863578) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6863578
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S
InChIInChI=1S/C13H14N4S/c1-10(8-12-6-4-3-5-7-12)9-14-17-11(2)15-16-13(17)18/h3-9H,1-2H3,(H,16,18)/b10-8-,14-9+
InChIKeyCVGOFVLFLMTLSP-YYTLBARXSA-N
XLogP3.19
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6863578) is 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is CC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S.
What is the InChIKey of 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CVGOFVLFLMTLSP-YYTLBARXSA-N. The full InChI is InChI=1S/C13H14N4S/c1-10(8-12-6-4-3-5-7-12)9-14-17-11(2)15-16-13(17)18/h3-9H,1-2H3,(H,16,18)/b10-8-,14-9+.
What are the key properties of 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 258.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).