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

C14H17ClFN3O — CID 82203852

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol
SMILESCC(C)Cc1c(CO)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFN3O/c1-9(2)6-14-13(8-20)17-18-19(14)7-10-11(15)4-3-5-12(10)16/h3-5,9,20H,6-8H2,1-2H3
InChIKeyAAKRBLVREDGSCU-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.81
Rot. Bonds5

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

[1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol (PubChem CID 82203852) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol
PubChem CID82203852
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol
SMILESCC(C)Cc1c(CO)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFN3O/c1-9(2)6-14-13(8-20)17-18-19(14)7-10-11(15)4-3-5-12(10)16/h3-5,9,20H,6-8H2,1-2H3
InChIKeyAAKRBLVREDGSCU-UHFFFAOYSA-N
XLogP2.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.81
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-(2-methylpropyl)triazol-4-yl]methanol?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol (CID 82203852) is [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol is CC(C)Cc1c(CO)nnn1Cc1c(F)cccc1Cl.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol?
The InChIKey is AAKRBLVREDGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-9(2)6-14-13(8-20)17-18-19(14)7-10-11(15)4-3-5-12(10)16/h3-5,9,20H,6-8H2,1-2H3.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol?
[1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol has a molecular weight of 297.76 g/mol, XLogP of 2.81, 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-(2-methylpropyl)triazol-4-yl]methanol is sourced from PubChem (CID 82203852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).