2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide

C11H11ClN4O — CID 39871069

IUPAC2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
SMILESO=C(CCl)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H11ClN4O/c12-6-11(17)13-7-9-8-14-16(15-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,13,17)
InChIKeyAXSMAFVSTGUURD-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.12
Rot. Bonds4

About 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide

2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide (PubChem CID 39871069) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
PubChem CID39871069
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
SMILESO=C(CCl)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H11ClN4O/c12-6-11(17)13-7-9-8-14-16(15-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,13,17)
InChIKeyAXSMAFVSTGUURD-UHFFFAOYSA-N
XLogP1.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
CID 167931495
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
2-[1-cyclopropylethyl(methyl)amino]-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 75461531
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
CID 60782497
N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide
CID 146097973
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 122017669
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 113354522
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine
CID 113410140
2-[2-[(2-phenyltriazol-4-yl)methylamino]ethoxy]ethanol
CID 28774706

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide (CID 39871069) is 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide is O=C(CCl)NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide?
The InChIKey is AXSMAFVSTGUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-6-11(17)13-7-9-8-14-16(15-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,13,17).
What are the key properties of 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide?
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide has a molecular weight of 250.69 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide is sourced from PubChem (CID 39871069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).