3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid

C13H15N5O3 — CID 106303775

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCCn1cnnc1CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N5O3/c1-2-18-8-15-17-11(18)7-14-13(21)16-10-5-3-4-9(6-10)12(19)20/h3-6,8H,2,7H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyJXSGPVHMGVGLQC-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.32
Rot. Bonds5

About 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid

3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106303775) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID106303775
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCCn1cnnc1CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N5O3/c1-2-18-8-15-17-11(18)7-14-13(21)16-10-5-3-4-9(6-10)12(19)20/h3-6,8H,2,7H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyJXSGPVHMGVGLQC-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
1-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 114170931
3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 86935598
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 106303289
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
CID 106303533
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51081781
1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 75403794
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (CID 106303775) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is CCn1cnnc1CNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is JXSGPVHMGVGLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-18-8-15-17-11(18)7-14-13(21)16-10-5-3-4-9(6-10)12(19)20/h3-6,8H,2,7H2,1H3,(H,19,20)(H2,14,16,21).
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106303775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).