1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide

C17H16ClN5O — CID 53036912

IUPAC1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C17H16ClN5O/c1-2-8-20-17(24)15-16(12-6-9-19-10-7-12)23(22-21-15)14-5-3-4-13(18)11-14/h3-7,9-11H,2,8H2,1H3,(H,20,24)
InChIKeyRZZJHJUJEOSHMI-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.12
Rot. Bonds5

About 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide

1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53036912) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53036912
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C17H16ClN5O/c1-2-8-20-17(24)15-16(12-6-9-19-10-7-12)23(22-21-15)14-5-3-4-13(18)11-14/h3-7,9-11H,2,8H2,1H3,(H,20,24)
InChIKeyRZZJHJUJEOSHMI-UHFFFAOYSA-N
XLogP3.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide (CID 53036912) is 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide is CCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is RZZJHJUJEOSHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-8-20-17(24)15-16(12-6-9-19-10-7-12)23(22-21-15)14-5-3-4-13(18)11-14/h3-7,9-11H,2,8H2,1H3,(H,20,24).
What are the key properties of 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-propyl-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53036912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).