N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide

C17H19N5O — CID 71974247

IUPACN-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide
SMILESCCN(CCC#N)C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C17H19N5O/c1-2-22(11-3-10-18)17(23)14-8-6-13(7-9-14)16-19-15(20-21-16)12-4-5-12/h6-9,12H,2-5,11H2,1H3,(H,19,20,21)
InChIKeyFBOWLOGSZDTAEF-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.72
Rot. Bonds6

About N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide

N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide (PubChem CID 71974247) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide
PubChem CID71974247
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide
SMILESCCN(CCC#N)C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C17H19N5O/c1-2-22(11-3-10-18)17(23)14-8-6-13(7-9-14)16-19-15(20-21-16)12-4-5-12/h6-9,12H,2-5,11H2,1H3,(H,19,20,21)
InChIKeyFBOWLOGSZDTAEF-UHFFFAOYSA-N
XLogP2.72
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide (CID 71974247) is N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide is CCN(CCC#N)C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide?
The InChIKey is FBOWLOGSZDTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-22(11-3-10-18)17(23)14-8-6-13(7-9-14)16-19-15(20-21-16)12-4-5-12/h6-9,12H,2-5,11H2,1H3,(H,19,20,21).
What are the key properties of N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide?
N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide has a molecular weight of 309.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-ethylbenzamide is sourced from PubChem (CID 71974247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).