[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol

C14H17ClFN3O — CID 82195374

IUPAC[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol
SMILESCCC(CC)c1c(CO)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3O/c1-3-9(4-2)14-13(8-20)17-18-19(14)10-5-6-12(16)11(15)7-10/h5-7,9,20H,3-4,8H2,1-2H3
InChIKeyYNYJNLVVUXEJEJ-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.46
Rot. Bonds5

About [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol

[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol (PubChem CID 82195374) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol
PubChem CID82195374
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol
SMILESCCC(CC)c1c(CO)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3O/c1-3-9(4-2)14-13(8-20)17-18-19(14)10-5-6-12(16)11(15)7-10/h5-7,9,20H,3-4,8H2,1-2H3
InChIKeyYNYJNLVVUXEJEJ-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol (CID 82195374) is [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol is CCC(CC)c1c(CO)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol?
The InChIKey is YNYJNLVVUXEJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-3-9(4-2)14-13(8-20)17-18-19(14)10-5-6-12(16)11(15)7-10/h5-7,9,20H,3-4,8H2,1-2H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol?
[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol has a molecular weight of 297.76 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol is sourced from PubChem (CID 82195374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).