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

C7H10ClN3O — CID 63384863

IUPAC3-chloro-4-(oxan-4-yl)-1,2,4-triazole
SMILESClc1nncn1C1CCOCC1
InChIInChI=1S/C7H10ClN3O/c8-7-10-9-5-11(7)6-1-3-12-4-2-6/h5-6H,1-4H2
InChIKeySHZDABNZOXYWSH-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.28
Rot. Bonds1

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

3-chloro-4-(oxan-4-yl)-1,2,4-triazole (PubChem CID 63384863) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is 3-chloro-4-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(oxan-4-yl)-1,2,4-triazole
PubChem CID63384863
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name3-chloro-4-(oxan-4-yl)-1,2,4-triazole
SMILESClc1nncn1C1CCOCC1
InChIInChI=1S/C7H10ClN3O/c8-7-10-9-5-11(7)6-1-3-12-4-2-6/h5-6H,1-4H2
InChIKeySHZDABNZOXYWSH-UHFFFAOYSA-N
XLogP1.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole
CID 114551100
3-chloro-4-(2-methylcyclopropyl)-1,2,4-triazole
CID 63385448
4-(oxan-4-yl)-1H-1,2,4-triazol-5-one
CID 156528223
4-cyclopropyl-1,2,4-triazole-3-carbaldehyde
CID 83872252
3-(oxan-4-yl)imidazole-4-carbaldehyde
CID 66148453
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827
4-cyclobutyl-1,2,4-triazole-3-carbaldehyde
CID 83872512
[3-(oxan-4-yl)imidazol-4-yl]methanamine;hydrochloride
CID 131637564
3-(oxan-4-yl)imidazole-4-carboxylic acid
CID 83679108
4-bromo-5-chloro-1-(oxan-4-yl)triazole
CID 123161105
7-chloro-1-(oxan-4-yl)indole
CID 103475403
6-cyclopropyl-3-(oxan-4-yl)pyrimidin-4-one
CID 126857652

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(oxan-4-yl)-1,2,4-triazole (CID 63384863) is 3-chloro-4-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(oxan-4-yl)-1,2,4-triazole is Clc1nncn1C1CCOCC1.
What is the InChIKey of 3-chloro-4-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is SHZDABNZOXYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c8-7-10-9-5-11(7)6-1-3-12-4-2-6/h5-6H,1-4H2.
What are the key properties of 3-chloro-4-(oxan-4-yl)-1,2,4-triazole?
3-chloro-4-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 187.63 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 63384863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).