1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole

C18H17ClFN3O — CID 177381444

IUPAC1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole
SMILESCCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C18H17ClFN3O/c1-2-9-24-18-8-5-15(19)10-14(18)11-23-12-17(21-22-23)13-3-6-16(20)7-4-13/h3-8,10,12H,2,9,11H2,1H3
InChIKeyMKLLPOQHLGNIQO-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.57
Rot. Bonds6

About 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole

1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole (PubChem CID 177381444) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole.

Molecular Properties

Compound Name1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole
PubChem CID177381444
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole
SMILESCCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C18H17ClFN3O/c1-2-9-24-18-8-5-15(19)10-14(18)11-23-12-17(21-22-23)13-3-6-16(20)7-4-13/h3-8,10,12H,2,9,11H2,1H3
InChIKeyMKLLPOQHLGNIQO-UHFFFAOYSA-N
XLogP4.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole?
The IUPAC name of 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole (CID 177381444) is 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole.
What is the SMILES notation for 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole?
The canonical SMILES for 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole is CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole?
The InChIKey is MKLLPOQHLGNIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-2-9-24-18-8-5-15(19)10-14(18)11-23-12-17(21-22-23)13-3-6-16(20)7-4-13/h3-8,10,12H,2,9,11H2,1H3.
What are the key properties of 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole?
1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole has a molecular weight of 345.81 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-propoxyphenyl)methyl]-4-(4-fluorophenyl)triazole is sourced from PubChem (CID 177381444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).