3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate

C8H12N3O2- — CID 78430951

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate
SMILESCc1nc(C)n(C(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)/p-1
InChIKeyMCTPUSHEGYKPKV-UHFFFAOYSA-M
MW182.20 g/mol
LogP-0.40
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate

3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate (PubChem CID 78430951) has the molecular formula C8H12N3O2- and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate
PubChem CID78430951
Molecular FormulaC8H12N3O2-
Molecular Weight182.20 g/mol
Exact Mass182.09
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate
SMILESCc1nc(C)n(C(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)/p-1
InChIKeyMCTPUSHEGYKPKV-UHFFFAOYSA-M
XLogP-0.40
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate (CID 78430951) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate is Cc1nc(C)n(C(C)CC(=O)[O-])n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate?
The InChIKey is MCTPUSHEGYKPKV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate has a molecular weight of 182.20 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 78430951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).