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

C17H13ClN4S — CID 3771771

IUPAC3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1N=CC=Cc1ccccc1
InChIInChI=1S/C17H13ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(23)22(16)19-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,21,23)
InChIKeySNYLSSXZGDASSB-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.81
Rot. Bonds4

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

3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 3771771) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID3771771
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1N=CC=Cc1ccccc1
InChIInChI=1S/C17H13ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(23)22(16)19-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,21,23)
InChIKeySNYLSSXZGDASSB-UHFFFAOYSA-N
XLogP4.81
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-4-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5350905
3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7672206
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6134921
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350823
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione (CID 3771771) is 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)n1N=CC=Cc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is SNYLSSXZGDASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(23)22(16)19-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,21,23).
What are the key properties of 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.84 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3771771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).