[1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol

C13H15ClFN3O — CID 82203841

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol
SMILESCCCc1c(CO)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3O/c1-2-4-13-12(8-19)16-17-18(13)7-9-10(14)5-3-6-11(9)15/h3,5-6,19H,2,4,7-8H2,1H3
InChIKeyYJOAZWJUOQIEEL-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.56
Rot. Bonds5

About [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol

[1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol (PubChem CID 82203841) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol
PubChem CID82203841
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol
SMILESCCCc1c(CO)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3O/c1-2-4-13-12(8-19)16-17-18(13)7-9-10(14)5-3-6-11(9)15/h3,5-6,19H,2,4,7-8H2,1H3
InChIKeyYJOAZWJUOQIEEL-UHFFFAOYSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol (CID 82203841) is [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol is CCCc1c(CO)nnn1Cc1c(F)cccc1Cl.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol?
The InChIKey is YJOAZWJUOQIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-2-4-13-12(8-19)16-17-18(13)7-9-10(14)5-3-6-11(9)15/h3,5-6,19H,2,4,7-8H2,1H3.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol?
[1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol has a molecular weight of 283.73 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6-fluorophenyl)methyl]-5-propyltriazol-4-yl]methanol is sourced from PubChem (CID 82203841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).