3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole

C23H23ClFN3OS — CID 19642293

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C23H23ClFN3OS/c1-2-14-28-22(16-10-12-18(13-11-16)29-17-6-3-4-7-17)26-27-23(28)30-15-19-20(24)8-5-9-21(19)25/h2,5,8-13,17H,1,3-4,6-7,14-15H2
InChIKeyUJLNSFHXCOMYRS-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.54
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19642293) has the molecular formula C23H23ClFN3OS and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID19642293
Molecular FormulaC23H23ClFN3OS
Molecular Weight443.98 g/mol
Exact Mass443.12
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C23H23ClFN3OS/c1-2-14-28-22(16-10-12-18(13-11-16)29-17-6-3-4-7-17)26-27-23(28)30-15-19-20(24)8-5-9-21(19)25/h2,5,8-13,17H,1,3-4,6-7,14-15H2
InChIKeyUJLNSFHXCOMYRS-UHFFFAOYSA-N
XLogP6.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 17270151
N-(2-chloro-3-pyridinyl)-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642388
N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642382
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640562
2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19642342
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 27527165
3-[(2,3-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201943
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole (CID 19642293) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is UJLNSFHXCOMYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3OS/c1-2-14-28-22(16-10-12-18(13-11-16)29-17-6-3-4-7-17)26-27-23(28)30-15-19-20(24)8-5-9-21(19)25/h2,5,8-13,17H,1,3-4,6-7,14-15H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 443.98 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19642293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).