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

C16H14N4OS — CID 6879304

IUPAC4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)c1
InChIInChI=1S/C16H14N4OS/c1-12-5-2-6-13(11-12)15-18-19-16(22)20(15)17-9-3-7-14-8-4-10-21-14/h2-11H,1H3,(H,19,22)/b7-3+,17-9+
InChIKeySMHCSGLVTMZKIE-JDKJHHCNSA-N
MW310.38 g/mol
LogP4.06
Rot. Bonds4

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

4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879304) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879304
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)c1
InChIInChI=1S/C16H14N4OS/c1-12-5-2-6-13(11-12)15-18-19-16(22)20(15)17-9-3-7-14-8-4-10-21-14/h2-11H,1H3,(H,19,22)/b7-3+,17-9+
InChIKeySMHCSGLVTMZKIE-JDKJHHCNSA-N
XLogP4.06
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6879304) is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)c1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SMHCSGLVTMZKIE-JDKJHHCNSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-12-5-2-6-13(11-12)15-18-19-16(22)20(15)17-9-3-7-14-8-4-10-21-14/h2-11H,1H3,(H,19,22)/b7-3+,17-9+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).