1,3,5-trimethyl-1,2,4-triazole

C5H9N3 — CID 13101797

IUPAC1,3,5-trimethyl-1,2,4-triazole
SMILESCc1nc(C)n(C)n1
InChIInChI=1S/C5H9N3/c1-4-6-5(2)8(3)7-4/h1-3H3
InChIKeyKMCTYPZAZQQIFP-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.43
Rot. Bonds

About 1,3,5-trimethyl-1,2,4-triazole

1,3,5-trimethyl-1,2,4-triazole (PubChem CID 13101797) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 1,3,5-trimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1,3,5-trimethyl-1,2,4-triazole
PubChem CID13101797
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name1,3,5-trimethyl-1,2,4-triazole
SMILESCc1nc(C)n(C)n1
InChIInChI=1S/C5H9N3/c1-4-6-5(2)8(3)7-4/h1-3H3
InChIKeyKMCTYPZAZQQIFP-UHFFFAOYSA-N
XLogP0.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-1,2,4-triazole?
The IUPAC name of 1,3,5-trimethyl-1,2,4-triazole (CID 13101797) is 1,3,5-trimethyl-1,2,4-triazole.
What is the SMILES notation for 1,3,5-trimethyl-1,2,4-triazole?
The canonical SMILES for 1,3,5-trimethyl-1,2,4-triazole is Cc1nc(C)n(C)n1.
What is the InChIKey of 1,3,5-trimethyl-1,2,4-triazole?
The InChIKey is KMCTYPZAZQQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-4-6-5(2)8(3)7-4/h1-3H3.
What are the key properties of 1,3,5-trimethyl-1,2,4-triazole?
1,3,5-trimethyl-1,2,4-triazole has a molecular weight of 111.15 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-1,2,4-triazole is sourced from PubChem (CID 13101797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).