N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide

C12H11N5O — CID 86713084

IUPACN-(2-cyanoethyl)-2-(triazol-2-yl)benzamide
SMILESN#CCCNC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C12H11N5O/c13-6-3-7-14-12(18)10-4-1-2-5-11(10)17-15-8-9-16-17/h1-2,4-5,8-9H,3,7H2,(H,14,18)
InChIKeyLGUPCYLHFSEKHI-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.91
Rot. Bonds4

About N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide

N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide (PubChem CID 86713084) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(triazol-2-yl)benzamide
PubChem CID86713084
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC NameN-(2-cyanoethyl)-2-(triazol-2-yl)benzamide
SMILESN#CCCNC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C12H11N5O/c13-6-3-7-14-12(18)10-4-1-2-5-11(10)17-15-8-9-16-17/h1-2,4-5,8-9H,3,7H2,(H,14,18)
InChIKeyLGUPCYLHFSEKHI-UHFFFAOYSA-N
XLogP0.91
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-4-amino-3-methanimidoylbut-3-enyl]-2-(triazol-2-yl)benzamide
CID 90068351
(2-fluorophenyl)-[2-(triazol-2-yl)phenyl]methanone
CID 102227880
N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 141478960
N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide
CID 113425664
1-[2-(triazol-2-yl)phenyl]propan-1-one
CID 70794389
2-chloro-N-(3-cyanopropyl)benzamide
CID 62666629
N-(2-cyanoethyl)-3-methylpyridine-4-carboxamide
CID 130174525
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
N-(2-cyanoethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 129350671
N-(3-cyanopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 113412163
4-bromo-N-(2-cyanoethyl)-2-hydroxybenzamide
CID 55210646
N-(2-cyanoethyl)-6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 125491034

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide (CID 86713084) is N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide is N#CCCNC(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide?
The InChIKey is LGUPCYLHFSEKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c13-6-3-7-14-12(18)10-4-1-2-5-11(10)17-15-8-9-16-17/h1-2,4-5,8-9H,3,7H2,(H,14,18).
What are the key properties of N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide?
N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide has a molecular weight of 241.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 86713084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).