2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide

C16H21ClN4O2 — CID 70576113

IUPAC2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Cl)C(=O)N(Cc1nnc(OC)n1C)c1ccccc1C
InChIInChI=1S/C16H21ClN4O2/c1-5-12(17)15(22)21(13-9-7-6-8-11(13)2)10-14-18-19-16(23-4)20(14)3/h6-9,12H,5,10H2,1-4H3
InChIKeyDFBUIPWIQJGNBN-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.68
Rot. Bonds6

About 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide

2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide (PubChem CID 70576113) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide
PubChem CID70576113
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Cl)C(=O)N(Cc1nnc(OC)n1C)c1ccccc1C
InChIInChI=1S/C16H21ClN4O2/c1-5-12(17)15(22)21(13-9-7-6-8-11(13)2)10-14-18-19-16(23-4)20(14)3/h6-9,12H,5,10H2,1-4H3
InChIKeyDFBUIPWIQJGNBN-UHFFFAOYSA-N
XLogP2.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide (CID 70576113) is 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide is CCC(Cl)C(=O)N(Cc1nnc(OC)n1C)c1ccccc1C.
What is the InChIKey of 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide?
The InChIKey is DFBUIPWIQJGNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-5-12(17)15(22)21(13-9-7-6-8-11(13)2)10-14-18-19-16(23-4)20(14)3/h6-9,12H,5,10H2,1-4H3.
What are the key properties of 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide?
2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide has a molecular weight of 336.82 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 70576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).