(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone

C21H15ClFN5O — CID 142770594

IUPAC(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1Cl)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-17-6-2-1-5-16(17)20(29)28-21(25-13-14-8-10-15(23)11-9-14)26-19(27-28)18-7-3-4-12-24-18/h1-12H,13H2,(H,25,26,27)
InChIKeyJSUDCEFQWXIPEH-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.43
Rot. Bonds5

About (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone

(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 142770594) has the molecular formula C21H15ClFN5O and a molecular weight of 407.84 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
PubChem CID142770594
Molecular FormulaC21H15ClFN5O
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1Cl)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-17-6-2-1-5-16(17)20(29)28-21(25-13-14-8-10-15(23)11-9-14)26-19(27-28)18-7-3-4-12-24-18/h1-12H,13H2,(H,25,26,27)
InChIKeyJSUDCEFQWXIPEH-UHFFFAOYSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
CID 142770542
[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,6-dichlorophenyl)methanone
CID 142770552
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
CID 142770586
[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 142770546
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
N-[(4-fluorophenyl)methyl]-2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-amine
CID 133081412
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 4560258
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 3513394
(3-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612702

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone (CID 142770594) is (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone is O=C(c1ccccc1Cl)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1.
What is the InChIKey of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is JSUDCEFQWXIPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c22-17-6-2-1-5-16(17)20(29)28-21(25-13-14-8-10-15(23)11-9-14)26-19(27-28)18-7-3-4-12-24-18/h1-12H,13H2,(H,25,26,27).
What are the key properties of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone?
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone has a molecular weight of 407.84 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 142770594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).