3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid

C13H15N5O3 — CID 63330396

IUPAC3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
SMILESCn1cnnc1CCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N5O3/c1-18-8-15-17-11(18)5-6-14-13(21)16-10-4-2-3-9(7-10)12(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyQGJZQEQETCZWLE-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.88
Rot. Bonds5

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

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 63330396) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
PubChem CID63330396
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
SMILESCn1cnnc1CCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N5O3/c1-18-8-15-17-11(18)5-6-14-13(21)16-10-4-2-3-9(7-10)12(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyQGJZQEQETCZWLE-UHFFFAOYSA-N
XLogP0.88
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331341
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709
3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid
CID 122568183
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62103619
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 78891330
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid (CID 63330396) is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid is Cn1cnnc1CCNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is QGJZQEQETCZWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-18-8-15-17-11(18)5-6-14-13(21)16-10-4-2-3-9(7-10)12(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,14,16,21).
What are the key properties of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid?
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63330396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).