1-butyl-4,5,6,7-tetrahydrobenzotriazole

C10H17N3 — CID 90272390

IUPAC1-butyl-4,5,6,7-tetrahydrobenzotriazole
SMILESCCCCn1nnc2c1CCCC2
InChIInChI=1S/C10H17N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h2-8H2,1H3
InChIKeyULXFQBDMHSIROP-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.96
Rot. Bonds3

About 1-butyl-4,5,6,7-tetrahydrobenzotriazole

1-butyl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 90272390) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-butyl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-butyl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID90272390
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-butyl-4,5,6,7-tetrahydrobenzotriazole
SMILESCCCCn1nnc2c1CCCC2
InChIInChI=1S/C10H17N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h2-8H2,1H3
InChIKeyULXFQBDMHSIROP-UHFFFAOYSA-N
XLogP1.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-butyl-4,5,6,7-tetrahydrobenzotriazole (CID 90272390) is 1-butyl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-butyl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-butyl-4,5,6,7-tetrahydrobenzotriazole is CCCCn1nnc2c1CCCC2.
What is the InChIKey of 1-butyl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is ULXFQBDMHSIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h2-8H2,1H3.
What are the key properties of 1-butyl-4,5,6,7-tetrahydrobenzotriazole?
1-butyl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 179.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 90272390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).