5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid

C13H15N3O2 — CID 62711798

IUPAC5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
SMILESO=C(O)CCCCc1nncn1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c17-13(18)9-5-4-8-12-15-14-10-16(12)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)
InChIKeyYLIVSLGITRASNZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.06
Rot. Bonds6

About 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid

5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid (PubChem CID 62711798) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
PubChem CID62711798
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
SMILESO=C(O)CCCCc1nncn1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c17-13(18)9-5-4-8-12-15-14-10-16(12)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)
InChIKeyYLIVSLGITRASNZ-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62697010
6-(1-phenylbenzimidazol-2-yl)hexanoic acid
CID 18979139
(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 71779094
2-methoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53497973
4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 82513595
11-(2-methyl-1-phenylimidazol-4-yl)undecanoic acid
CID 69479442
14-(2-methyl-1-phenylimidazol-4-yl)tetradecanoic acid
CID 69480323
17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
CID 69479264
9-(2-methyl-1-phenylimidazol-4-yl)nonanoic acid
CID 69479229
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124595415
3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256236
1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124571312

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid?
The IUPAC name of 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid (CID 62711798) is 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid.
What is the SMILES notation for 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid?
The canonical SMILES for 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid is O=C(O)CCCCc1nncn1-c1ccccc1.
What is the InChIKey of 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid?
The InChIKey is YLIVSLGITRASNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)9-5-4-8-12-15-14-10-16(12)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18).
What are the key properties of 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid?
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid is sourced from PubChem (CID 62711798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).