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

C14H16N4O3 — CID 63793859

IUPAC3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
SMILESCC(C(=O)NCCc1cccc(C(=O)O)c1)n1cncn1
InChIInChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)13(19)16-6-5-11-3-2-4-12(7-11)14(20)21/h2-4,7-10H,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyBQDMEKWFOHEJGY-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.90
Rot. Bonds6

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

3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid (PubChem CID 63793859) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
PubChem CID63793859
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
SMILESCC(C(=O)NCCc1cccc(C(=O)O)c1)n1cncn1
InChIInChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)13(19)16-6-5-11-3-2-4-12(7-11)14(20)21/h2-4,7-10H,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyBQDMEKWFOHEJGY-UHFFFAOYSA-N
XLogP0.90
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 94029323
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid (CID 63793859) is 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid is CC(C(=O)NCCc1cccc(C(=O)O)c1)n1cncn1.
What is the InChIKey of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid?
The InChIKey is BQDMEKWFOHEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)13(19)16-6-5-11-3-2-4-12(7-11)14(20)21/h2-4,7-10H,5-6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid?
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 63793859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).