1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine

C8H13N7 — CID 79531408

IUPAC1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine
SMILESCC(C)n1ncnc1Cn1cc(N)nn1
InChIInChI=1S/C8H13N7/c1-6(2)15-8(10-5-11-15)4-14-3-7(9)12-13-14/h3,5-6H,4,9H2,1-2H3
InChIKeyZJSZQWJPSIIVPY-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.08
Rot. Bonds3

About 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine

1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine (PubChem CID 79531408) has the molecular formula C8H13N7 and a molecular weight of 207.24 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine
PubChem CID79531408
Molecular FormulaC8H13N7
Molecular Weight207.24 g/mol
Exact Mass207.12
IUPAC Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine
SMILESCC(C)n1ncnc1Cn1cc(N)nn1
InChIInChI=1S/C8H13N7/c1-6(2)15-8(10-5-11-15)4-14-3-7(9)12-13-14/h3,5-6H,4,9H2,1-2H3
InChIKeyZJSZQWJPSIIVPY-UHFFFAOYSA-N
XLogP0.08
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine?
The IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine (CID 79531408) is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine is CC(C)n1ncnc1Cn1cc(N)nn1.
What is the InChIKey of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine?
The InChIKey is ZJSZQWJPSIIVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7/c1-6(2)15-8(10-5-11-15)4-14-3-7(9)12-13-14/h3,5-6H,4,9H2,1-2H3.
What are the key properties of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine?
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine has a molecular weight of 207.24 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine is sourced from PubChem (CID 79531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).