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

C7H13N3O2 — CID 79839285

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol
SMILESCc1nc(C)n(CC(O)CO)n1
InChIInChI=1S/C7H13N3O2/c1-5-8-6(2)10(9-5)3-7(12)4-11/h7,11-12H,3-4H2,1-2H3
InChIKeyGFWIMIPPCGAXJI-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.75
Rot. Bonds3

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

3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol (PubChem CID 79839285) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol
PubChem CID79839285
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol
SMILESCc1nc(C)n(CC(O)CO)n1
InChIInChI=1S/C7H13N3O2/c1-5-8-6(2)10(9-5)3-7(12)4-11/h7,11-12H,3-4H2,1-2H3
InChIKeyGFWIMIPPCGAXJI-UHFFFAOYSA-N
XLogP-0.75
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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)propane-1,2-diol?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol (CID 79839285) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol is Cc1nc(C)n(CC(O)CO)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol?
The InChIKey is GFWIMIPPCGAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5-8-6(2)10(9-5)3-7(12)4-11/h7,11-12H,3-4H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol has a molecular weight of 171.20 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 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)propane-1,2-diol is sourced from PubChem (CID 79839285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).