3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole

C11H16ClN3O — CID 63385698

IUPAC3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1CC1CCCCO1
InChIInChI=1S/C11H16ClN3O/c12-11-14-13-10(8-4-5-8)15(11)7-9-3-1-2-6-16-9/h8-9H,1-7H2
InChIKeyVQWWCFPZUZGVGR-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.38
Rot. Bonds3

About 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole

3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 63385698) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
PubChem CID63385698
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1CC1CCCCO1
InChIInChI=1S/C11H16ClN3O/c12-11-14-13-10(8-4-5-8)15(11)7-9-3-1-2-6-16-9/h8-9H,1-7H2
InChIKeyVQWWCFPZUZGVGR-UHFFFAOYSA-N
XLogP2.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole (CID 63385698) is 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole is Clc1nnc(C2CC2)n1CC1CCCCO1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is VQWWCFPZUZGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c12-11-14-13-10(8-4-5-8)15(11)7-9-3-1-2-6-16-9/h8-9H,1-7H2.
What are the key properties of 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 241.72 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 63385698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).