3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole

C6H8N6 — CID 18726653

IUPAC3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole
SMILESCc1nnc(-c2cn[nH]n2)n1C
InChIInChI=1S/C6H8N6/c1-4-8-10-6(12(4)2)5-3-7-11-9-5/h3H,1-2H3,(H,7,9,11)
InChIKeyDBKFGZVJEHDPKZ-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.09
Rot. Bonds1

About 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole

3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole (PubChem CID 18726653) has the molecular formula C6H8N6 and a molecular weight of 164.17 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole
PubChem CID18726653
Molecular FormulaC6H8N6
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC Name3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole
SMILESCc1nnc(-c2cn[nH]n2)n1C
InChIInChI=1S/C6H8N6/c1-4-8-10-6(12(4)2)5-3-7-11-9-5/h3H,1-2H3,(H,7,9,11)
InChIKeyDBKFGZVJEHDPKZ-UHFFFAOYSA-N
XLogP-0.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole (CID 18726653) is 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole is Cc1nnc(-c2cn[nH]n2)n1C.
What is the InChIKey of 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole?
The InChIKey is DBKFGZVJEHDPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6/c1-4-8-10-6(12(4)2)5-3-7-11-9-5/h3H,1-2H3,(H,7,9,11).
What are the key properties of 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole?
3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole has a molecular weight of 164.17 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 18726653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).