2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

C13H14N4O3 — CID 66288359

IUPAC2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1cccc(N(C)C(=O)c2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O3/c1-9-4-3-5-10(6-9)16(2)13(20)11-7-17(15-14-11)8-12(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyZLLMFVNRXHMELP-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.95
Rot. Bonds4

About 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288359) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288359
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1cccc(N(C)C(=O)c2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O3/c1-9-4-3-5-10(6-9)16(2)13(20)11-7-17(15-14-11)8-12(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyZLLMFVNRXHMELP-UHFFFAOYSA-N
XLogP0.95
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[methyl(pyridin-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66291027
2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288357
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 66288132
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
4-[methyl-(3-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730189
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
CID 114238096
2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289181
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
1-[2-(dimethylamino)-2-oxoethyl]-N-methyl-N-naphthalen-1-yltriazole-4-carboxamide
CID 167960568
2-[4-[cyclopropylmethyl(propan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66288762
2-[4-[cyclopentyl-[(3-fluorophenyl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 146138168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288359) is 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is Cc1cccc(N(C)C(=O)c2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is ZLLMFVNRXHMELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-4-3-5-10(6-9)16(2)13(20)11-7-17(15-14-11)8-12(18)19/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).