3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole

C11H18ClN3O — CID 63384962

IUPAC3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C11H18ClN3O/c1-11(2,3)9-13-14-10(12)15(9)8-4-6-16-7-5-8/h8H,4-7H2,1-3H3
InChIKeyMQVXXESZGFRAFC-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.58
Rot. Bonds1

About 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole (PubChem CID 63384962) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole
PubChem CID63384962
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C11H18ClN3O/c1-11(2,3)9-13-14-10(12)15(9)8-4-6-16-7-5-8/h8H,4-7H2,1-3H3
InChIKeyMQVXXESZGFRAFC-UHFFFAOYSA-N
XLogP2.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole (CID 63384962) is 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1C1CCOCC1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is MQVXXESZGFRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-11(2,3)9-13-14-10(12)15(9)8-4-6-16-7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 63384962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).