2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid

C13H14N4O3 — CID 64512373

IUPAC2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
SMILESCc1nc(CN(C)C(=O)c2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C13H14N4O3/c1-8-14-11(16-15-8)7-17(2)12(18)9-5-3-4-6-10(9)13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyKGDDCXBRKYEFMZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.08
Rot. Bonds4

About 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid

2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid (PubChem CID 64512373) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
PubChem CID64512373
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
SMILESCc1nc(CN(C)C(=O)c2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C13H14N4O3/c1-8-14-11(16-15-8)7-17(2)12(18)9-5-3-4-6-10(9)13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyKGDDCXBRKYEFMZ-UHFFFAOYSA-N
XLogP1.08
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
N-methyl-2-[2-(methylamino)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 104547974
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64510640
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide
CID 64512779
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
3-fluoro-N-methyl-2-(methylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64519493
N,6-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103718200
N,1-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide
CID 64510991
5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64512191
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 166218563

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid (CID 64512373) is 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid is Cc1nc(CN(C)C(=O)c2ccccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid?
The InChIKey is KGDDCXBRKYEFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-14-11(16-15-8)7-17(2)12(18)9-5-3-4-6-10(9)13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,14,15,16).
What are the key properties of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid?
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 64512373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).