2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride

C7H12Cl2N4O — CID 138041016

IUPAC2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride
SMILESCN(Cc1ncnn1C)C(=O)CCl.Cl
InChIInChI=1S/C7H11ClN4O.ClH/c1-11(7(13)3-8)4-6-9-5-10-12(6)2;/h5H,3-4H2,1-2H3;1H
InChIKeyLGSRQTHEHSTOOV-UHFFFAOYSA-N
MW239.11 g/mol
LogP0.43
Rot. Bonds3

About 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride

2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride (PubChem CID 138041016) has the molecular formula C7H12Cl2N4O and a molecular weight of 239.11 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride
PubChem CID138041016
Molecular FormulaC7H12Cl2N4O
Molecular Weight239.11 g/mol
Exact Mass238.04
IUPAC Name2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride
SMILESCN(Cc1ncnn1C)C(=O)CCl.Cl
InChIInChI=1S/C7H11ClN4O.ClH/c1-11(7(13)3-8)4-6-9-5-10-12(6)2;/h5H,3-4H2,1-2H3;1H
InChIKeyLGSRQTHEHSTOOV-UHFFFAOYSA-N
XLogP0.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19619342
2-chloro-N-methyl-N-[[1-methyl-5-(trifluoromethyl)imidazol-2-yl]methyl]acetamide
CID 146076978
(2R)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-phenylbutanamide
CID 95907498
2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propan-1-ol
CID 115773269
3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71984859
N,2-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
CID 71985757
N,5-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 71985750
1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 71868594
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 96536559
(2S,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97075146
(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97075148

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride (CID 138041016) is 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride is CN(Cc1ncnn1C)C(=O)CCl.Cl.
What is the InChIKey of 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride?
The InChIKey is LGSRQTHEHSTOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O.ClH/c1-11(7(13)3-8)4-6-9-5-10-12(6)2;/h5H,3-4H2,1-2H3;1H.
What are the key properties of 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride?
2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride has a molecular weight of 239.11 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 138041016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).