4-ethyl-2,3-dimethyl-3H-1,2,4-triazole

C6H13N3 — CID 69385478

IUPAC4-ethyl-2,3-dimethyl-3H-1,2,4-triazole
SMILESCCN1C=NN(C)C1C
InChIInChI=1S/C6H13N3/c1-4-9-5-7-8(3)6(9)2/h5-6H,4H2,1-3H3
InChIKeyGDPNLVNICHDALO-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.54
Rot. Bonds1

About 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole

4-ethyl-2,3-dimethyl-3H-1,2,4-triazole (PubChem CID 69385478) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-2,3-dimethyl-3H-1,2,4-triazole
PubChem CID69385478
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name4-ethyl-2,3-dimethyl-3H-1,2,4-triazole
SMILESCCN1C=NN(C)C1C
InChIInChI=1S/C6H13N3/c1-4-9-5-7-8(3)6(9)2/h5-6H,4H2,1-3H3
InChIKeyGDPNLVNICHDALO-UHFFFAOYSA-N
XLogP0.54
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole?
The IUPAC name of 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole (CID 69385478) is 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole?
The canonical SMILES for 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole is CCN1C=NN(C)C1C.
What is the InChIKey of 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole?
The InChIKey is GDPNLVNICHDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-4-9-5-7-8(3)6(9)2/h5-6H,4H2,1-3H3.
What are the key properties of 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole?
4-ethyl-2,3-dimethyl-3H-1,2,4-triazole has a molecular weight of 127.19 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3-dimethyl-3H-1,2,4-triazole is sourced from PubChem (CID 69385478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).