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

C14H16N4S — CID 6863594

IUPAC3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1
InChIInChI=1S/C14H16N4S/c1-3-13-16-17-14(19)18(13)15-10-11(2)9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)/b11-9-,15-10+
InChIKeyMWLVTUMJELRASM-LFHBGGBDSA-N
MW272.38 g/mol
LogP3.44
Rot. Bonds4

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

3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6863594) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6863594
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1
InChIInChI=1S/C14H16N4S/c1-3-13-16-17-14(19)18(13)15-10-11(2)9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)/b11-9-,15-10+
InChIKeyMWLVTUMJELRASM-LFHBGGBDSA-N
XLogP3.44
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.44
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-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6863594) is 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1.
What is the InChIKey of 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MWLVTUMJELRASM-LFHBGGBDSA-N. The full InChI is InChI=1S/C14H16N4S/c1-3-13-16-17-14(19)18(13)15-10-11(2)9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)/b11-9-,15-10+.
What are the key properties of 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 272.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).