[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C13H9ClN4OS — CID 828580

IUPAC[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESNc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1
InChIInChI=1S/C13H9ClN4OS/c14-9-5-3-8(4-6-9)11-16-13(15)18(17-11)12(19)10-2-1-7-20-10/h1-7H,(H2,15,16,17)
InChIKeyVISYCDMXPVNZOZ-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.93
Rot. Bonds2

About [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 828580) has the molecular formula C13H9ClN4OS and a molecular weight of 304.76 g/mol. Its IUPAC name is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID828580
Molecular FormulaC13H9ClN4OS
Molecular Weight304.76 g/mol
Exact Mass304.02
IUPAC Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESNc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1
InChIInChI=1S/C13H9ClN4OS/c14-9-5-3-8(4-6-9)11-16-13(15)18(17-11)12(19)10-2-1-7-20-10/h1-7H,(H2,15,16,17)
InChIKeyVISYCDMXPVNZOZ-UHFFFAOYSA-N
XLogP2.93
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylphenyl)-5-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide
CID 135400125
[5-amino-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl](thiophen-2-yl)methanone
CID 828553
N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
4-chloro-N'-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)benzohydrazide
CID 2746733
(2E)-3-(4-chlorophenyl)-N-[3-(thiophen-2-yl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 16015144
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 711686
(5Z)-5-[(2-Chlorophenyl)methylidene]-2-(thiophen-2-YL)-5H,6H-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-one
CID 750702
(5Z)-5-[(3-Chlorophenyl)methylidene]-2-(thiophen-2-YL)-5H,6H-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-one
CID 750704
3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-ylamine
CID 828538
(5Z)-2-(3-chlorophenyl)-5-(thien-2-ylmethylene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 2143125
1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2743060
3-(3-Methylphenyl)-1-(thiophene-2-carbonyl)-1H-1,2,4-triazol-5-amine
CID 46269757

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 828580) is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1.
What is the InChIKey of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VISYCDMXPVNZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4OS/c14-9-5-3-8(4-6-9)11-16-13(15)18(17-11)12(19)10-2-1-7-20-10/h1-7H,(H2,15,16,17).
What are the key properties of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 304.76 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 828580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).