3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

C13H9ClN4OS — CID 950712

IUPAC3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1N=Cc1ccco1
InChIInChI=1S/C13H9ClN4OS/c14-11-6-2-1-5-10(11)12-16-17-13(20)18(12)15-8-9-4-3-7-19-9/h1-8H,(H,17,20)
InChIKeyBQBVHPYXQMOZQX-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.74
Rot. Bonds3

About 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 950712) has the molecular formula C13H9ClN4OS and a molecular weight of 304.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID950712
Molecular FormulaC13H9ClN4OS
Molecular Weight304.76 g/mol
Exact Mass304.02
IUPAC Name3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1N=Cc1ccco1
InChIInChI=1S/C13H9ClN4OS/c14-11-6-2-1-5-10(11)12-16-17-13(20)18(12)15-8-9-4-3-7-19-9/h1-8H,(H,17,20)
InChIKeyBQBVHPYXQMOZQX-UHFFFAOYSA-N
XLogP3.74
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.74
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

4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5182692

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (CID 950712) is 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1N=Cc1ccco1.
What is the InChIKey of 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is BQBVHPYXQMOZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4OS/c14-11-6-2-1-5-10(11)12-16-17-13(20)18(12)15-8-9-4-3-7-19-9/h1-8H,(H,17,20).
What are the key properties of 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 304.76 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 950712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).