(5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone

C13H10N4OS — CID 828538

IUPAC(5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone
SMILESNc1nc(-c2ccccc2)nn1C(=O)c1cccs1
InChIInChI=1S/C13H10N4OS/c14-13-15-11(9-5-2-1-3-6-9)16-17(13)12(18)10-7-4-8-19-10/h1-8H,(H2,14,15,16)
InChIKeyPHLMKAUGDFQBBK-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.28
Rot. Bonds2

About (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone

(5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone (PubChem CID 828538) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone
PubChem CID828538
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone
SMILESNc1nc(-c2ccccc2)nn1C(=O)c1cccs1
InChIInChI=1S/C13H10N4OS/c14-13-15-11(9-5-2-1-3-6-9)16-17(13)12(18)10-7-4-8-19-10/h1-8H,(H2,14,15,16)
InChIKeyPHLMKAUGDFQBBK-UHFFFAOYSA-N
XLogP2.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.28
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
1-acetyl-3-phenyl-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 2976015
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
[5-amino-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl](thiophen-2-yl)methanone
CID 828553
[5-Amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 828580
N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
N-(5-phenyl-1,2,4-thiadiazol-3-yl)thiophene-2-carboxamide
CID 2241562
[3,5-Bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2243417
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2-thiophenecarboxamide
CID 972595
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 792651
(5Z)-5-(3-fluorobenzylidene)-2-(thiophen-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 750739

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone?
The IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone (CID 828538) is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone is Nc1nc(-c2ccccc2)nn1C(=O)c1cccs1.
What is the InChIKey of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone?
The InChIKey is PHLMKAUGDFQBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c14-13-15-11(9-5-2-1-3-6-9)16-17(13)12(18)10-7-4-8-19-10/h1-8H,(H2,14,15,16).
What are the key properties of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone?
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone has a molecular weight of 270.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 828538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).