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

C12H13ClFN3O — CID 82203838

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol
SMILESCCc1c(CO)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN3O/c1-2-12-11(7-18)15-16-17(12)6-8-9(13)4-3-5-10(8)14/h3-5,18H,2,6-7H2,1H3
InChIKeyJTUBBELKKBIUAO-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.17
Rot. Bonds4

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

[1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol (PubChem CID 82203838) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol
PubChem CID82203838
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol
SMILESCCc1c(CO)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN3O/c1-2-12-11(7-18)15-16-17(12)6-8-9(13)4-3-5-10(8)14/h3-5,18H,2,6-7H2,1H3
InChIKeyJTUBBELKKBIUAO-UHFFFAOYSA-N
XLogP2.17
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.17
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-ethyltriazol-4-yl]methanol?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol (CID 82203838) is [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol is CCc1c(CO)nnn1Cc1c(F)cccc1Cl.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol?
The InChIKey is JTUBBELKKBIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-12-11(7-18)15-16-17(12)6-8-9(13)4-3-5-10(8)14/h3-5,18H,2,6-7H2,1H3.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol?
[1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazol-4-yl]methanol has a molecular weight of 269.71 g/mol, XLogP of 2.17, 4 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-ethyltriazol-4-yl]methanol is sourced from PubChem (CID 82203838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).