3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide

C21H22N6O — CID 119064430

IUPAC3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(-c2ncccc2C#N)c1)c1ncnn1C
InChIInChI=1S/C21H22N6O/c1-14(2)10-18(20-24-13-25-27(20)3)26-21(28)16-7-4-6-15(11-16)19-17(12-22)8-5-9-23-19/h4-9,11,13-14,18H,10H2,1-3H3,(H,26,28)
InChIKeyPKBYJTDHHDXHFE-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.27
Rot. Bonds6

About 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide

3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide (PubChem CID 119064430) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide.

Molecular Properties

Compound Name3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
PubChem CID119064430
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(-c2ncccc2C#N)c1)c1ncnn1C
InChIInChI=1S/C21H22N6O/c1-14(2)10-18(20-24-13-25-27(20)3)26-21(28)16-7-4-6-15(11-16)19-17(12-22)8-5-9-23-19/h4-9,11,13-14,18H,10H2,1-3H3,(H,26,28)
InChIKeyPKBYJTDHHDXHFE-UHFFFAOYSA-N
XLogP3.27
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?
The IUPAC name of 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide (CID 119064430) is 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide.
What is the SMILES notation for 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?
The canonical SMILES for 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide is CC(C)CC(NC(=O)c1cccc(-c2ncccc2C#N)c1)c1ncnn1C.
What is the InChIKey of 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?
The InChIKey is PKBYJTDHHDXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14(2)10-18(20-24-13-25-27(20)3)26-21(28)16-7-4-6-15(11-16)19-17(12-22)8-5-9-23-19/h4-9,11,13-14,18H,10H2,1-3H3,(H,26,28).
What are the key properties of 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?
3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide has a molecular weight of 374.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-pyridinyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide is sourced from PubChem (CID 119064430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).