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

C19H20FN5O — CID 53036926

IUPACN-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCCCN(C)C(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C19H20FN5O/c1-3-4-13-24(2)19(26)17-18(14-9-11-21-12-10-14)25(23-22-17)16-7-5-15(20)6-8-16/h5-12H,3-4,13H2,1-2H3
InChIKeyKKECFCDNAGVKJC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.34
Rot. Bonds6

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

N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53036926) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53036926
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC NameN-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCCCN(C)C(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C19H20FN5O/c1-3-4-13-24(2)19(26)17-18(14-9-11-21-12-10-14)25(23-22-17)16-7-5-15(20)6-8-16/h5-12H,3-4,13H2,1-2H3
InChIKeyKKECFCDNAGVKJC-UHFFFAOYSA-N
XLogP3.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide (CID 53036926) is N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide is CCCCN(C)C(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is KKECFCDNAGVKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-3-4-13-24(2)19(26)17-18(14-9-11-21-12-10-14)25(23-22-17)16-7-5-15(20)6-8-16/h5-12H,3-4,13H2,1-2H3.
What are the key properties of N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide?
N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(4-fluorophenyl)-N-methyl-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53036926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).