2-methyl-4-pentan-2-yl-1,3-dihydrotriazole

C8H17N3 — CID 138748386

IUPAC2-methyl-4-pentan-2-yl-1,3-dihydrotriazole
SMILESCCCC(C)C1=CNN(C)N1
InChIInChI=1S/C8H17N3/c1-4-5-7(2)8-6-9-11(3)10-8/h6-7,9-10H,4-5H2,1-3H3
InChIKeyQRHBTNARJZMYFR-UHFFFAOYSA-N
MW155.25 g/mol
LogP1.22
Rot. Bonds3

About 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole

2-methyl-4-pentan-2-yl-1,3-dihydrotriazole (PubChem CID 138748386) has the molecular formula C8H17N3 and a molecular weight of 155.25 g/mol. Its IUPAC name is 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole.

Molecular Properties

Compound Name2-methyl-4-pentan-2-yl-1,3-dihydrotriazole
PubChem CID138748386
Molecular FormulaC8H17N3
Molecular Weight155.25 g/mol
Exact Mass155.14
IUPAC Name2-methyl-4-pentan-2-yl-1,3-dihydrotriazole
SMILESCCCC(C)C1=CNN(C)N1
InChIInChI=1S/C8H17N3/c1-4-5-7(2)8-6-9-11(3)10-8/h6-7,9-10H,4-5H2,1-3H3
InChIKeyQRHBTNARJZMYFR-UHFFFAOYSA-N
XLogP1.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole?
The IUPAC name of 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole (CID 138748386) is 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole.
What is the SMILES notation for 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole?
The canonical SMILES for 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole is CCCC(C)C1=CNN(C)N1.
What is the InChIKey of 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole?
The InChIKey is QRHBTNARJZMYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3/c1-4-5-7(2)8-6-9-11(3)10-8/h6-7,9-10H,4-5H2,1-3H3.
What are the key properties of 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole?
2-methyl-4-pentan-2-yl-1,3-dihydrotriazole has a molecular weight of 155.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentan-2-yl-1,3-dihydrotriazole is sourced from PubChem (CID 138748386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).