5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide

C13H15ClN4O — CID 122226583

IUPAC5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide
SMILESCN(C)C(=O)c1nnn(CCc2ccccc2)c1Cl
InChIInChI=1S/C13H15ClN4O/c1-17(2)13(19)11-12(14)18(16-15-11)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyHTOOGXIAJMJKSQ-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.88
Rot. Bonds4

About 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide

5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 122226583) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide
PubChem CID122226583
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide
SMILESCN(C)C(=O)c1nnn(CCc2ccccc2)c1Cl
InChIInChI=1S/C13H15ClN4O/c1-17(2)13(19)11-12(14)18(16-15-11)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyHTOOGXIAJMJKSQ-UHFFFAOYSA-N
XLogP1.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
sodium 1-benzyl-5-chlorotriazole-4-carboxylate
CID 23680283
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane
CID 166119410
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid
CID 62054198
(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 97458753
N,N-dimethyl-5-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26141397
1-benzyl-5-chloro-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
CID 91938567
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide (CID 122226583) is 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide is CN(C)C(=O)c1nnn(CCc2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is HTOOGXIAJMJKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-17(2)13(19)11-12(14)18(16-15-11)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide?
5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 278.74 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 122226583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).