3,4-dimethyl-5-propan-2-yl-1,2,4-triazole

C7H13N3 — CID 20597165

IUPAC3,4-dimethyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C
InChIInChI=1S/C7H13N3/c1-5(2)7-9-8-6(3)10(7)4/h5H,1-4H3
InChIKeyMKJBNVQUEYURRQ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.25
Rot. Bonds1

About 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole

3,4-dimethyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 20597165) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-propan-2-yl-1,2,4-triazole
PubChem CID20597165
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name3,4-dimethyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C
InChIInChI=1S/C7H13N3/c1-5(2)7-9-8-6(3)10(7)4/h5H,1-4H3
InChIKeyMKJBNVQUEYURRQ-UHFFFAOYSA-N
XLogP1.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole (CID 20597165) is 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole is Cc1nnc(C(C)C)n1C.
What is the InChIKey of 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is MKJBNVQUEYURRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-5(2)7-9-8-6(3)10(7)4/h5H,1-4H3.
What are the key properties of 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole?
3,4-dimethyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 20597165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).