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

C17H15N7O — CID 135185436

IUPAC3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15N7O/c1-12(15-21-11-22-24(15)17-19-7-4-8-20-17)23(2)16(25)14-6-3-5-13(9-14)10-18/h3-9,11-12H,1-2H3
InChIKeyFXZQDIVAIPTDAU-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.76
Rot. Bonds4

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

3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 135185436) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID135185436
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15N7O/c1-12(15-21-11-22-24(15)17-19-7-4-8-20-17)23(2)16(25)14-6-3-5-13(9-14)10-18/h3-9,11-12H,1-2H3
InChIKeyFXZQDIVAIPTDAU-UHFFFAOYSA-N
XLogP1.76
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 156701044
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61043345
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221938
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
3-cyano-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091375
3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide
CID 166890696
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 96551226
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507083

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 135185436) is 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is FXZQDIVAIPTDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-12(15-21-11-22-24(15)17-19-7-4-8-20-17)23(2)16(25)14-6-3-5-13(9-14)10-18/h3-9,11-12H,1-2H3.
What are the key properties of 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 333.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 135185436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).