2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide

C15H19ClN4O — CID 13103108

IUPAC2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCc1nc(CN(C(=O)CCl)c2c(C)cccc2C)n(C)n1
InChIInChI=1S/C15H19ClN4O/c1-10-6-5-7-11(2)15(10)20(14(21)8-16)9-13-17-12(3)18-19(13)4/h5-7H,8-9H2,1-4H3
InChIKeyRJTQNSZWHPWFOX-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.51
Rot. Bonds4

About 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide

2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 13103108) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID13103108
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCc1nc(CN(C(=O)CCl)c2c(C)cccc2C)n(C)n1
InChIInChI=1S/C15H19ClN4O/c1-10-6-5-7-11(2)15(10)20(14(21)8-16)9-13-17-12(3)18-19(13)4/h5-7H,8-9H2,1-4H3
InChIKeyRJTQNSZWHPWFOX-UHFFFAOYSA-N
XLogP2.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.51
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-(2,6-dimethylphenyl)-N-[(4-methylpyrazol-1-yl)methyl]acetamide
CID 13324365
2-(N-(2-chloroacetyl)-2,6-dimethylanilino)-N-methoxy-N-methylacetamide
CID 12810715
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 70581631
N-(butoxymethyl)-2-chloro-N-(2,6-dimethylphenyl)acetamide
CID 11312129
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide
CID 21487534
2-chloro-N-(ethoxymethyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 13022595
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-hydroxy-N-methylacetamide
CID 12810720
2-chloro-N-(2,6-diethylphenyl)-N-ethylacetamide
CID 163807844
2-chloro-N-(2,6-dimethylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 19855646
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-ethylacetamide
CID 154104180
2-chloro-N-(2-methoxy-6-methylphenyl)-N-(propoxymethyl)acetamide
CID 19020256
2-chloro-N-(2,6-dimethylphenyl)-N-[1-(1-methyl-2H-pyrimidin-2-yl)ethenyl]acetamide
CID 22498038

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 13103108) is 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide is Cc1nc(CN(C(=O)CCl)c2c(C)cccc2C)n(C)n1.
What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is RJTQNSZWHPWFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-10-6-5-7-11(2)15(10)20(14(21)8-16)9-13-17-12(3)18-19(13)4/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 306.80 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dimethylphenyl)-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 13103108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).