3-deuterio-4-methyl-1,2,4-triazole

C3H5N3 — CID 175737183

IUPAC3-deuterio-4-methyl-1,2,4-triazole
SMILES[2H]c1nncn1C
InChIInChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3/i2D
InChIKeyXILPCSMEKCBYFO-VMNATFBRSA-N
MW84.10 g/mol
LogP-0.18
Rot. Bonds

About 3-deuterio-4-methyl-1,2,4-triazole

3-deuterio-4-methyl-1,2,4-triazole (PubChem CID 175737183) has the molecular formula C3H5N3 and a molecular weight of 84.10 g/mol. Its IUPAC name is 3-deuterio-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-deuterio-4-methyl-1,2,4-triazole
PubChem CID175737183
Molecular FormulaC3H5N3
Molecular Weight84.10 g/mol
Exact Mass84.05
IUPAC Name3-deuterio-4-methyl-1,2,4-triazole
SMILES[2H]c1nncn1C
InChIInChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3/i2D
InChIKeyXILPCSMEKCBYFO-VMNATFBRSA-N
XLogP-0.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.10
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-methyl-1,2,4-triazole?
The IUPAC name of 3-deuterio-4-methyl-1,2,4-triazole (CID 175737183) is 3-deuterio-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-deuterio-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-deuterio-4-methyl-1,2,4-triazole is [2H]c1nncn1C.
What is the InChIKey of 3-deuterio-4-methyl-1,2,4-triazole?
The InChIKey is XILPCSMEKCBYFO-VMNATFBRSA-N. The full InChI is InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3/i2D.
What are the key properties of 3-deuterio-4-methyl-1,2,4-triazole?
3-deuterio-4-methyl-1,2,4-triazole has a molecular weight of 84.10 g/mol, XLogP of -0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-methyl-1,2,4-triazole is sourced from PubChem (CID 175737183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).