4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione

C18H16N4OS — CID 6884425

IUPAC4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C18H16N4OS/c1-23-16-12-6-5-8-14(16)11-7-13-19-22-17(20-21-18(22)24)15-9-3-2-4-10-15/h2-13H,1H3,(H,21,24)/b11-7+,19-13+
InChIKeyFLKMCUZITYTFMU-MMWWNLEXSA-N
MW336.42 g/mol
LogP4.16
Rot. Bonds5

About 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6884425) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6884425
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C18H16N4OS/c1-23-16-12-6-5-8-14(16)11-7-13-19-22-17(20-21-18(22)24)15-9-3-2-4-10-15/h2-13H,1H3,(H,21,24)/b11-7+,19-13+
InChIKeyFLKMCUZITYTFMU-MMWWNLEXSA-N
XLogP4.16
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6884425) is 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FLKMCUZITYTFMU-MMWWNLEXSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-16-12-6-5-8-14(16)11-7-13-19-22-17(20-21-18(22)24)15-9-3-2-4-10-15/h2-13H,1H3,(H,21,24)/b11-7+,19-13+.
What are the key properties of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 336.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).