3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide

C16H14FN5O — CID 121195968

IUPAC3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cn(-c3ccncc3)nn2)cc1F
InChIInChI=1S/C16H14FN5O/c1-11-2-3-12(8-15(11)17)16(23)19-9-13-10-22(21-20-13)14-4-6-18-7-5-14/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyPUWAAGHTLAOENZ-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.04
Rot. Bonds4

About 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide

3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide (PubChem CID 121195968) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
PubChem CID121195968
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cn(-c3ccncc3)nn2)cc1F
InChIInChI=1S/C16H14FN5O/c1-11-2-3-12(8-15(11)17)16(23)19-9-13-10-22(21-20-13)14-4-6-18-7-5-14/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyPUWAAGHTLAOENZ-UHFFFAOYSA-N
XLogP2.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide (CID 121195968) is 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2cn(-c3ccncc3)nn2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide?
The InChIKey is PUWAAGHTLAOENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O/c1-11-2-3-12(8-15(11)17)16(23)19-9-13-10-22(21-20-13)14-4-6-18-7-5-14/h2-8,10H,9H2,1H3,(H,19,23).
What are the key properties of 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide?
3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide has a molecular weight of 311.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide is sourced from PubChem (CID 121195968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).