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

C10H14ClN3O — CID 63384916

IUPAC3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1C1CCOCC1
InChIInChI=1S/C10H14ClN3O/c11-10-13-12-9(7-1-2-7)14(10)8-3-5-15-6-4-8/h7-8H,1-6H2
InChIKeyJWRFWVYBANKKIO-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.16
Rot. Bonds2

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

3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole (PubChem CID 63384916) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole
PubChem CID63384916
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1C1CCOCC1
InChIInChI=1S/C10H14ClN3O/c11-10-13-12-9(7-1-2-7)14(10)8-3-5-15-6-4-8/h7-8H,1-6H2
InChIKeyJWRFWVYBANKKIO-UHFFFAOYSA-N
XLogP2.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.16
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-4-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole (CID 63384916) is 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole is Clc1nnc(C2CC2)n1C1CCOCC1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is JWRFWVYBANKKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c11-10-13-12-9(7-1-2-7)14(10)8-3-5-15-6-4-8/h7-8H,1-6H2.
What are the key properties of 3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 227.69 g/mol, XLogP of 2.16, 2 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-4-yl)-1,2,4-triazole is sourced from PubChem (CID 63384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).