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

C5H11N3 — CID 90880461

IUPAC1,3,4-trimethyl-2H-triazole
SMILESCC1=CN(C)NN1C
InChIInChI=1S/C5H11N3/c1-5-4-7(2)6-8(5)3/h4,6H,1-3H3
InChIKeyBXDZGJKREFIGNK-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.14
Rot. Bonds

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

1,3,4-trimethyl-2H-triazole (PubChem CID 90880461) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 1,3,4-trimethyl-2H-triazole.

Molecular Properties

Compound Name1,3,4-trimethyl-2H-triazole
PubChem CID90880461
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name1,3,4-trimethyl-2H-triazole
SMILESCC1=CN(C)NN1C
InChIInChI=1S/C5H11N3/c1-5-4-7(2)6-8(5)3/h4,6H,1-3H3
InChIKeyBXDZGJKREFIGNK-UHFFFAOYSA-N
XLogP0.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-2H-triazole?
The IUPAC name of 1,3,4-trimethyl-2H-triazole (CID 90880461) is 1,3,4-trimethyl-2H-triazole.
What is the SMILES notation for 1,3,4-trimethyl-2H-triazole?
The canonical SMILES for 1,3,4-trimethyl-2H-triazole is CC1=CN(C)NN1C.
What is the InChIKey of 1,3,4-trimethyl-2H-triazole?
The InChIKey is BXDZGJKREFIGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-5-4-7(2)6-8(5)3/h4,6H,1-3H3.
What are the key properties of 1,3,4-trimethyl-2H-triazole?
1,3,4-trimethyl-2H-triazole has a molecular weight of 113.16 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-2H-triazole is sourced from PubChem (CID 90880461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).