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

C17H15N5OS — CID 6866864

IUPAC4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C17H15N5OS/c1-23-15-7-3-2-5-13(15)6-4-10-19-22-16(20-21-17(22)24)14-8-11-18-12-9-14/h2-12H,1H3,(H,21,24)/b6-4+,19-10+
InChIKeyZETJWUYSOZVRMV-CMHRUIPMSA-N
MW337.41 g/mol
LogP3.56
Rot. Bonds5

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

4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6866864) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6866864
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C17H15N5OS/c1-23-15-7-3-2-5-13(15)6-4-10-19-22-16(20-21-17(22)24)14-8-11-18-12-9-14/h2-12H,1H3,(H,21,24)/b6-4+,19-10+
InChIKeyZETJWUYSOZVRMV-CMHRUIPMSA-N
XLogP3.56
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6866864) is 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=C/C=N/n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZETJWUYSOZVRMV-CMHRUIPMSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-23-15-7-3-2-5-13(15)6-4-10-19-22-16(20-21-17(22)24)14-8-11-18-12-9-14/h2-12H,1H3,(H,21,24)/b6-4+,19-10+.
What are the key properties of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 337.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).