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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Related Compounds

2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide
CID 70575641
2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 70573315
2,2-dichloro-N-ethyl-N-(2-methylphenyl)acetamide
CID 3338024
2-chloro-N-(1-methoxypropan-2-yl)-N-(2-methylphenyl)butanamide
CID 5463823
2-chloro-N-(2-methylphenyl)-N-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
CID 70567845
2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide
CID 88682477
2-chloro-2-methoxy-N-(2-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
CID 70513677
2,2-dichloro-N-(2-methylphenyl)-N-(1,3,4-oxadiazol-2-ylmethyl)acetamide
CID 70568179
2-amino-N-ethyl-4-methoxy-N-(2-methylphenyl)butanamide
CID 62472432
N-ethyl-2,2-difluoro-N-(2-methylphenyl)acetamide
CID 103515266
2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide
CID 70569088
N-(2-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
CID 66617334

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).