3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole

C9H14ClN3 — CID 63385303

IUPAC3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C1CCC1
InChIInChI=1S/C9H14ClN3/c1-6(2)8-11-12-9(10)13(8)7-4-3-5-7/h6-7H,3-5H2,1-2H3
InChIKeyCVUQZIQCSPELQG-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole

3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 63385303) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole
PubChem CID63385303
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C1CCC1
InChIInChI=1S/C9H14ClN3/c1-6(2)8-11-12-9(10)13(8)7-4-3-5-7/h6-7H,3-5H2,1-2H3
InChIKeyCVUQZIQCSPELQG-UHFFFAOYSA-N
XLogP2.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole (CID 63385303) is 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1C1CCC1.
What is the InChIKey of 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is CVUQZIQCSPELQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-6(2)8-11-12-9(10)13(8)7-4-3-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 199.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63385303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).