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

C13H15N5O3 — CID 64532180

IUPAC4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
SMILESO=C(NCCCc1ncn[nH]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N5O3/c19-12(20)9-3-5-10(6-4-9)17-13(21)14-7-1-2-11-15-8-16-18-11/h3-6,8H,1-2,7H2,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyLEJIHTXMXCBHGR-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.26
Rot. Bonds6

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

4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid (PubChem CID 64532180) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
PubChem CID64532180
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
SMILESO=C(NCCCc1ncn[nH]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N5O3/c19-12(20)9-3-5-10(6-4-9)17-13(21)14-7-1-2-11-15-8-16-18-11/h3-6,8H,1-2,7H2,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyLEJIHTXMXCBHGR-UHFFFAOYSA-N
XLogP1.26
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
6-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyridine-3-carboxylic acid
CID 64523165
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523913
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523520
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64531848
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 64532353
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid (CID 64532180) is 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid is O=C(NCCCc1ncn[nH]1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid?
The InChIKey is LEJIHTXMXCBHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c19-12(20)9-3-5-10(6-4-9)17-13(21)14-7-1-2-11-15-8-16-18-11/h3-6,8H,1-2,7H2,(H,19,20)(H2,14,17,21)(H,15,16,18).
What are the key properties of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid?
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 64532180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).