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

C15H11ClN4OS — CID 6878972

IUPAC3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1
InChIInChI=1S/C15H11ClN4OS/c16-13-8-2-1-7-12(13)14-18-19-15(22)20(14)17-9-3-5-11-6-4-10-21-11/h1-10H,(H,19,22)/b5-3+,17-9+
InChIKeyQFMFTZZSXAUUED-AHEHSYJASA-N
MW330.80 g/mol
LogP4.40
Rot. Bonds4

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

3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6878972) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6878972
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1
InChIInChI=1S/C15H11ClN4OS/c16-13-8-2-1-7-12(13)14-18-19-15(22)20(14)17-9-3-5-11-6-4-10-21-11/h1-10H,(H,19,22)/b5-3+,17-9+
InChIKeyQFMFTZZSXAUUED-AHEHSYJASA-N
XLogP4.40
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.40
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 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6878972) is 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QFMFTZZSXAUUED-AHEHSYJASA-N. The full InChI is InChI=1S/C15H11ClN4OS/c16-13-8-2-1-7-12(13)14-18-19-15(22)20(14)17-9-3-5-11-6-4-10-21-11/h1-10H,(H,19,22)/b5-3+,17-9+.
What are the key properties of 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.80 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).