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

C8H12N3O2- — CID 7258419

IUPAC(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate
SMILESCc1nc(C)n(C[C@@H](C)C(=O)[O-])n1
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)/p-1/t5-/m1/s1
InChIKeyXQMOIKPHHLOTEA-RXMQYKEDSA-M
MW182.20 g/mol
LogP-0.72
Rot. Bonds3

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

(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate (PubChem CID 7258419) has the molecular formula C8H12N3O2- and a molecular weight of 182.20 g/mol. Its IUPAC name is (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Name(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate
PubChem CID7258419
Molecular FormulaC8H12N3O2-
Molecular Weight182.20 g/mol
Exact Mass182.09
IUPAC Name(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate
SMILESCc1nc(C)n(C[C@@H](C)C(=O)[O-])n1
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)/p-1/t5-/m1/s1
InChIKeyXQMOIKPHHLOTEA-RXMQYKEDSA-M
XLogP-0.72
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 ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1096336
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CID 648443
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CID 62720532
CID 62720532
CID 62720548
CID 62720548
CID 62722148
CID 62722148
CID 132351075
CID 132351075
CID 155973633
CID 155973633
CID 165979655
CID 165979655
CID 1096341
CID 1096341
CID 85859134
CID 85859134
CID 176452995
CID 176452995
CID 176453006
CID 176453006

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate?
The IUPAC name of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate (CID 7258419) is (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate.
What is the SMILES notation for (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate?
The canonical SMILES for (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate is Cc1nc(C)n(C[C@@H](C)C(=O)[O-])n1.
What is the InChIKey of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate?
The InChIKey is XQMOIKPHHLOTEA-RXMQYKEDSA-M. The full InChI is InChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)/p-1/t5-/m1/s1.
What are the key properties of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate?
(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate has a molecular weight of 182.20 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 7258419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).