5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid

C13H14N4O3 — CID 60934318

IUPAC5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H14N4O3/c18-12(2-1-3-13(19)20)16-10-4-6-11(7-5-10)17-9-14-8-15-17/h4-9H,1-3H2,(H,16,18)(H,19,20)
InChIKeyDNGZQFGPOUKICD-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.46
Rot. Bonds6

About 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid

5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid (PubChem CID 60934318) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
PubChem CID60934318
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H14N4O3/c18-12(2-1-3-13(19)20)16-10-4-6-11(7-5-10)17-9-14-8-15-17/h4-9H,1-3H2,(H,16,18)(H,19,20)
InChIKeyDNGZQFGPOUKICD-UHFFFAOYSA-N
XLogP1.46
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
CID 104569135
5-oxo-5-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]pentanoic acid
CID 60941239
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 11551982
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
CID 54867041
4-(4-ethylphenyl)-4-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37122275
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37121741
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 37120763
N-[3-oxo-1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]propyl]benzamide
CID 55561337

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid (CID 60934318) is 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid is O=C(O)CCCC(=O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid?
The InChIKey is DNGZQFGPOUKICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(2-1-3-13(19)20)16-10-4-6-11(7-5-10)17-9-14-8-15-17/h4-9H,1-3H2,(H,16,18)(H,19,20).
What are the key properties of 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid?
5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid is sourced from PubChem (CID 60934318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).