3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide

C18H19N5O — CID 121196031

IUPAC3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide
SMILESCC(CC(=O)NCc1cn(-c2ccncc2)nn1)c1ccccc1
InChIInChI=1S/C18H19N5O/c1-14(15-5-3-2-4-6-15)11-18(24)20-12-16-13-23(22-21-16)17-7-9-19-10-8-17/h2-10,13-14H,11-12H2,1H3,(H,20,24)
InChIKeyVDGOGHILPCRHPA-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.47
Rot. Bonds6

About 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide

3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide (PubChem CID 121196031) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide
PubChem CID121196031
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide
SMILESCC(CC(=O)NCc1cn(-c2ccncc2)nn1)c1ccccc1
InChIInChI=1S/C18H19N5O/c1-14(15-5-3-2-4-6-15)11-18(24)20-12-16-13-23(22-21-16)17-7-9-19-10-8-17/h2-10,13-14H,11-12H2,1H3,(H,20,24)
InChIKeyVDGOGHILPCRHPA-UHFFFAOYSA-N
XLogP2.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide?
The IUPAC name of 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide (CID 121196031) is 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide.
What is the SMILES notation for 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide?
The canonical SMILES for 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide is CC(CC(=O)NCc1cn(-c2ccncc2)nn1)c1ccccc1.
What is the InChIKey of 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide?
The InChIKey is VDGOGHILPCRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-14(15-5-3-2-4-6-15)11-18(24)20-12-16-13-23(22-21-16)17-7-9-19-10-8-17/h2-10,13-14H,11-12H2,1H3,(H,20,24).
What are the key properties of 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide?
3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide has a molecular weight of 321.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide is sourced from PubChem (CID 121196031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).