N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide

C21H15ClFN5O — CID 10223127

IUPACN-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide
SMILESCN(C(=O)n1nnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClFN5O/c1-27(18-8-4-16(22)5-9-18)21(29)28-20(15-10-12-24-13-11-15)19(25-26-28)14-2-6-17(23)7-3-14/h2-13H,1H3
InChIKeyQPAIBJQWOGTSSH-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.90
Rot. Bonds3

About N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide

N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide (PubChem CID 10223127) has the molecular formula C21H15ClFN5O and a molecular weight of 407.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide
PubChem CID10223127
Molecular FormulaC21H15ClFN5O
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC NameN-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide
SMILESCN(C(=O)n1nnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClFN5O/c1-27(18-8-4-16(22)5-9-18)21(29)28-20(15-10-12-24-13-11-15)19(25-26-28)14-2-6-17(23)7-3-14/h2-13H,1H3
InChIKeyQPAIBJQWOGTSSH-UHFFFAOYSA-N
XLogP4.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide (CID 10223127) is N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide is CN(C(=O)n1nnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide?
The InChIKey is QPAIBJQWOGTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c1-27(18-8-4-16(22)5-9-18)21(29)28-20(15-10-12-24-13-11-15)19(25-26-28)14-2-6-17(23)7-3-14/h2-13H,1H3.
What are the key properties of N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide?
N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide has a molecular weight of 407.84 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-1-carboxamide is sourced from PubChem (CID 10223127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).