N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide

C15H10ClN5O — CID 168521649

IUPACN-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C15H10ClN5O/c16-10-1-4-12(5-2-10)21-19-13-6-3-11(9-14(13)20-21)18-15(22)7-8-17/h1-6,9H,7H2,(H,18,22)
InChIKeyREOWJOSVFODICQ-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.93
Rot. Bonds3

About N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide

N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide (PubChem CID 168521649) has the molecular formula C15H10ClN5O and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide
PubChem CID168521649
Molecular FormulaC15H10ClN5O
Molecular Weight311.73 g/mol
Exact Mass311.06
IUPAC NameN-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C15H10ClN5O/c16-10-1-4-12(5-2-10)21-19-13-6-3-11(9-14(13)20-21)18-15(22)7-8-17/h1-6,9H,7H2,(H,18,22)
InChIKeyREOWJOSVFODICQ-UHFFFAOYSA-N
XLogP2.93
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]acetamide
CID 4566393
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-(4-chloroquinazolin-6-yl)-2-cyanoacetamide
CID 168521505
N-[1-[2-(4-chlorophenyl)ethyl]benzimidazol-5-yl]-2-cyanoacetamide
CID 168523727
N-[2-(4-chlorophenyl)benzotriazol-5-yl]cyclohexanecarboxamide
CID 23848322
1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
CID 163367313
N-(2H-benzotriazol-5-yl)-2-cyanoacetamide
CID 168520627
2-cyano-N-[4-(5-methyltetrazol-2-yl)phenyl]acetamide
CID 168523381
2-(4-chlorophenoxy)-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 30308365
3-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]butanamide
CID 807150
3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3534292
N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 740259

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide?
The IUPAC name of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide (CID 168521649) is N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide?
The InChIKey is REOWJOSVFODICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O/c16-10-1-4-12(5-2-10)21-19-13-6-3-11(9-14(13)20-21)18-15(22)7-8-17/h1-6,9H,7H2,(H,18,22).
What are the key properties of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide?
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide has a molecular weight of 311.73 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-cyanoacetamide is sourced from PubChem (CID 168521649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).