2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H18FN7OS — CID 55513436

IUPAC2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C23H18FN7OS/c24-17-5-1-6-18(14-17)31-22(19-7-3-13-33-19)27-20(28-31)23(32)30-11-9-29(10-12-30)21-16(15-25)4-2-8-26-21/h1-8,13-14H,9-12H2
InChIKeyPBFPJSDPFLOLKM-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55513436) has the molecular formula C23H18FN7OS and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55513436
Molecular FormulaC23H18FN7OS
Molecular Weight459.51 g/mol
Exact Mass459.13
IUPAC Name2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C23H18FN7OS/c24-17-5-1-6-18(14-17)31-22(19-7-3-13-33-19)27-20(28-31)23(32)30-11-9-29(10-12-30)21-16(15-25)4-2-8-26-21/h1-8,13-14H,9-12H2
InChIKeyPBFPJSDPFLOLKM-UHFFFAOYSA-N
XLogP3.36
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38102543
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356924
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55513033
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119594850
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46463318
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55513436) is 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1.
What is the InChIKey of 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PBFPJSDPFLOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7OS/c24-17-5-1-6-18(14-17)31-22(19-7-3-13-33-19)27-20(28-31)23(32)30-11-9-29(10-12-30)21-16(15-25)4-2-8-26-21/h1-8,13-14H,9-12H2.
What are the key properties of 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55513436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).