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

C12H13N5O3 — CID 64525294

IUPAC4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1ncn[nH]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N5O3/c18-11(19)8-1-3-9(4-2-8)16-12(20)13-6-5-10-14-7-15-17-10/h1-4,7H,5-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyGWBCXJZIEVAXFU-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.87
Rot. Bonds5

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

4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 64525294) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID64525294
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1ncn[nH]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N5O3/c18-11(19)8-1-3-9(4-2-8)16-12(20)13-6-5-10-14-7-15-17-10/h1-4,7H,5-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyGWBCXJZIEVAXFU-UHFFFAOYSA-N
XLogP0.87
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523913
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523520
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
CID 125130901
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
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
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181
1-[2-(4-fluorophenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 127267118
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 64525294) is 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1ncn[nH]1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is GWBCXJZIEVAXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-11(19)8-1-3-9(4-2-8)16-12(20)13-6-5-10-14-7-15-17-10/h1-4,7H,5-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17).
What are the key properties of 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 275.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 64525294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).