N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide

C13H15ClN4O — CID 138051886

IUPACN-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cn(-c2ccc(C)c(Cl)c2)nn1
InChIInChI=1S/C13H15ClN4O/c1-9-4-5-12(6-13(9)14)18-8-11(15-16-18)7-17(3)10(2)19/h4-6,8H,7H2,1-3H3
InChIKeyDABOJZQXXNBBSA-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.21
Rot. Bonds3

About N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide

N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide (PubChem CID 138051886) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
PubChem CID138051886
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC NameN-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cn(-c2ccc(C)c(Cl)c2)nn1
InChIInChI=1S/C13H15ClN4O/c1-9-4-5-12(6-13(9)14)18-8-11(15-16-18)7-17(3)10(2)19/h4-6,8H,7H2,1-3H3
InChIKeyDABOJZQXXNBBSA-UHFFFAOYSA-N
XLogP2.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide (CID 138051886) is N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cn(-c2ccc(C)c(Cl)c2)nn1.
What is the InChIKey of N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide?
The InChIKey is DABOJZQXXNBBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-4-5-12(6-13(9)14)18-8-11(15-16-18)7-17(3)10(2)19/h4-6,8H,7H2,1-3H3.
What are the key properties of N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide?
N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide has a molecular weight of 278.74 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 138051886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).