3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol

C14H15ClFN3O2 — CID 138056495

IUPAC3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol
SMILESOC1(Cn2cc(-c3ccc(Cl)cc3F)nn2)CCCOC1
InChIInChI=1S/C14H15ClFN3O2/c15-10-2-3-11(12(16)6-10)13-7-19(18-17-13)8-14(20)4-1-5-21-9-14/h2-3,6-7,20H,1,4-5,8-9H2
InChIKeyZMCATVKELMHSHX-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.28
Rot. Bonds3

About 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol

3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol (PubChem CID 138056495) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol
PubChem CID138056495
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol
SMILESOC1(Cn2cc(-c3ccc(Cl)cc3F)nn2)CCCOC1
InChIInChI=1S/C14H15ClFN3O2/c15-10-2-3-11(12(16)6-10)13-7-19(18-17-13)8-14(20)4-1-5-21-9-14/h2-3,6-7,20H,1,4-5,8-9H2
InChIKeyZMCATVKELMHSHX-UHFFFAOYSA-N
XLogP2.28
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol?
The IUPAC name of 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol (CID 138056495) is 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol.
What is the SMILES notation for 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol?
The canonical SMILES for 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol is OC1(Cn2cc(-c3ccc(Cl)cc3F)nn2)CCCOC1.
What is the InChIKey of 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol?
The InChIKey is ZMCATVKELMHSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c15-10-2-3-11(12(16)6-10)13-7-19(18-17-13)8-14(20)4-1-5-21-9-14/h2-3,6-7,20H,1,4-5,8-9H2.
What are the key properties of 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol?
3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol has a molecular weight of 311.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-2-fluorophenyl)triazol-1-yl]methyl]oxan-3-ol is sourced from PubChem (CID 138056495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).