2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

C12H13ClN4O — CID 64511177

IUPAC2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2ccccc2Cl)n[nH]1
InChIInChI=1S/C12H13ClN4O/c1-8-14-11(16-15-8)7-17(2)12(18)9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyXAOUSQOLDVKCJS-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.04
Rot. Bonds3

About 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 64511177) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID64511177
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2ccccc2Cl)n[nH]1
InChIInChI=1S/C12H13ClN4O/c1-8-14-11(16-15-8)7-17(2)12(18)9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyXAOUSQOLDVKCJS-UHFFFAOYSA-N
XLogP2.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
N-methyl-2-[2-(methylamino)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 104547974
3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 64512285
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide
CID 64512779
5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107185298
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
3,6-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazine-4-carboxamide
CID 64512743
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64510640
3-fluoro-N-methyl-2-(methylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64519493
2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64512958

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 64511177) is 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2ccccc2Cl)n[nH]1.
What is the InChIKey of 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is XAOUSQOLDVKCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-8-14-11(16-15-8)7-17(2)12(18)9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 264.72 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 64511177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).