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

C21H15ClFN5O — CID 142770542

IUPAC(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1Cl)n1nc(-c2ccncc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-18-4-2-1-3-17(18)20(29)28-21(25-13-14-5-7-16(23)8-6-14)26-19(27-28)15-9-11-24-12-10-15/h1-12H,13H2,(H,25,26,27)
InChIKeyCZILUVLCVWTMFP-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.43
Rot. Bonds5

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

(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 142770542) 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-4-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
PubChem CID142770542
Molecular FormulaC21H15ClFN5O
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1Cl)n1nc(-c2ccncc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-18-4-2-1-3-17(18)20(29)28-21(25-13-14-5-7-16(23)8-6-14)26-19(27-28)15-9-11-24-12-10-15/h1-12H,13H2,(H,25,26,27)
InChIKeyCZILUVLCVWTMFP-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-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
CID 142770594
[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 135334203
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 4560258
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 71253521
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3911196

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone (CID 142770542) is (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone is O=C(c1ccccc1Cl)n1nc(-c2ccncc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is CZILUVLCVWTMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c22-18-4-2-1-3-17(18)20(29)28-21(25-13-14-5-7-16(23)8-6-14)26-19(27-28)15-9-11-24-12-10-15/h1-12H,13H2,(H,25,26,27).
What are the key properties of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone?
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-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-4-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 142770542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).