5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid

C13H13ClN4O3 — CID 60940339

IUPAC5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C13H13ClN4O3/c14-9-3-1-4-10(13(9)18-8-15-7-16-18)17-11(19)5-2-6-12(20)21/h1,3-4,7-8H,2,5-6H2,(H,17,19)(H,20,21)
InChIKeyCJAVEFQFEIFXER-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.11
Rot. Bonds6

About 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid

5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid (PubChem CID 60940339) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.72 g/mol. Its IUPAC name is 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
PubChem CID60940339
Molecular FormulaC13H13ClN4O3
Molecular Weight308.72 g/mol
Exact Mass308.07
IUPAC Name5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C13H13ClN4O3/c14-9-3-1-4-10(13(9)18-8-15-7-16-18)17-11(19)5-2-6-12(20)21/h1,3-4,7-8H,2,5-6H2,(H,17,19)(H,20,21)
InChIKeyCJAVEFQFEIFXER-UHFFFAOYSA-N
XLogP2.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55610031
3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55774971
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55609950
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029762
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
CID 60934318
4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid
CID 54867933
5-chloro-N-(3-chloro-2-pyrazol-1-ylphenyl)pentanamide
CID 60933767
5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid (CID 60940339) is 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid?
The InChIKey is CJAVEFQFEIFXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-9-3-1-4-10(13(9)18-8-15-7-16-18)17-11(19)5-2-6-12(20)21/h1,3-4,7-8H,2,5-6H2,(H,17,19)(H,20,21).
What are the key properties of 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid?
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid has a molecular weight of 308.72 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 60940339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).