(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid

C8H13N3O2 — CID 1096341

IUPAC(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid
SMILESCc1nc(C)n([C@@H](C)CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-5(4-8(12)13)11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)/t5-/m0/s1
InChIKeyMCTPUSHEGYKPKV-YFKPBYRVSA-N
MW183.21 g/mol
LogP0.93
Rot. Bonds3

About (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid

(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid (PubChem CID 1096341) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid
PubChem CID1096341
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid
SMILESCc1nc(C)n([C@@H](C)CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-5(4-8(12)13)11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)/t5-/m0/s1
InChIKeyMCTPUSHEGYKPKV-YFKPBYRVSA-N
XLogP0.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid (CID 1096341) is (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid is Cc1nc(C)n([C@@H](C)CC(=O)O)n1.
What is the InChIKey of (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is MCTPUSHEGYKPKV-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(4-8(12)13)11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid?
(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 1096341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).