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

C14H16N4O3 — CID 60942165

IUPAC5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
SMILESCc1nc(-c2ccccc2NC(=O)CCCC(=O)O)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-9-15-14(18-17-9)10-5-2-3-6-11(10)16-12(19)7-4-8-13(20)21/h2-3,5-6H,4,7-8H2,1H3,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeySHRZOENRBONCRU-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.97
Rot. Bonds6

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

5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid (PubChem CID 60942165) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
PubChem CID60942165
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
SMILESCc1nc(-c2ccccc2NC(=O)CCCC(=O)O)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-9-15-14(18-17-9)10-5-2-3-6-11(10)16-12(19)7-4-8-13(20)21/h2-3,5-6H,4,7-8H2,1H3,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeySHRZOENRBONCRU-UHFFFAOYSA-N
XLogP1.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 60841888
2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
CID 114897949
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 47423979
2-chloro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 43698496
(2R)-2-amino-4-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 104902793
1-(aminomethyl)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
CID 115452444
N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694567
5-bromo-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
CID 60956125
4-(methanesulfonamido)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 86776880
2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
CID 43694606
5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid
CID 110442673
3-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 63139378

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid (CID 60942165) is 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid is Cc1nc(-c2ccccc2NC(=O)CCCC(=O)O)n[nH]1.
What is the InChIKey of 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid?
The InChIKey is SHRZOENRBONCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-15-14(18-17-9)10-5-2-3-6-11(10)16-12(19)7-4-8-13(20)21/h2-3,5-6H,4,7-8H2,1H3,(H,16,19)(H,20,21)(H,15,17,18).
What are the key properties of 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid?
5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 60942165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).