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

C13H15N5O3 — CID 64523913

IUPAC2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESCc1cc(NC(=O)NCCc2ncn[nH]2)ccc1C(=O)O
InChIInChI=1S/C13H15N5O3/c1-8-6-9(2-3-10(8)12(19)20)17-13(21)14-5-4-11-15-7-16-18-11/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyHWZJJGJRTCXNFG-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.18
Rot. Bonds5

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

2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 64523913) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID64523913
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESCc1cc(NC(=O)NCCc2ncn[nH]2)ccc1C(=O)O
InChIInChI=1S/C13H15N5O3/c1-8-6-9(2-3-10(8)12(19)20)17-13(21)14-5-4-11-15-7-16-18-11/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyHWZJJGJRTCXNFG-UHFFFAOYSA-N
XLogP1.18
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523520
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
2-methyl-6-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 64523559
3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288
2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 64523913) is 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is Cc1cc(NC(=O)NCCc2ncn[nH]2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is HWZJJGJRTCXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-6-9(2-3-10(8)12(19)20)17-13(21)14-5-4-11-15-7-16-18-11/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18).
What are the key properties of 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 64523913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).