[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C20H15FN4OS — CID 2206587

IUPAC[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C20H15FN4OS/c21-16-10-8-14(9-11-16)13-22-20-23-18(15-5-2-1-3-6-15)24-25(20)19(26)17-7-4-12-27-17/h1-12H,13H2,(H,22,23,24)
InChIKeyPPDFSFGBKDFRBI-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.45
Rot. Bonds5

About [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2206587) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2206587
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C20H15FN4OS/c21-16-10-8-14(9-11-16)13-22-20-23-18(15-5-2-1-3-6-15)24-25(20)19(26)17-7-4-12-27-17/h1-12H,13H2,(H,22,23,24)
InChIKeyPPDFSFGBKDFRBI-UHFFFAOYSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.45
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
[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
[3,5-Bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2243417
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(thiophene-3-carbonyl)piperidine
CID 53192234
{4-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]piperidino}(2-thienyl)methanone
CID 53192465
4-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(thiophene-3-carbonyl)piperidine
CID 53192467
[3-(2-Fluorophenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone
CID 172453123
3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-ylamine
CID 828538
4-(5-Phenyl-4H-1,2,4-triazol-3-YL)-1-(thiophene-2-carbonyl)piperidine
CID 53192387
N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2090470

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2206587) is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is PPDFSFGBKDFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS/c21-16-10-8-14(9-11-16)13-22-20-23-18(15-5-2-1-3-6-15)24-25(20)19(26)17-7-4-12-27-17/h1-12H,13H2,(H,22,23,24).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 378.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2206587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).