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

C18H15ClFN3S — CID 7201941

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H15ClFN3S/c1-2-11-23-17(13-7-9-15(20)10-8-13)21-22-18(23)24-12-14-5-3-4-6-16(14)19/h2-10H,1,11-12H2
InChIKeyDFWGHJHWNRBKEU-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.22
Rot. Bonds6

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

3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 7201941) has the molecular formula C18H15ClFN3S and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID7201941
Molecular FormulaC18H15ClFN3S
Molecular Weight359.86 g/mol
Exact Mass359.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H15ClFN3S/c1-2-11-23-17(13-7-9-15(20)10-8-13)21-22-18(23)24-12-14-5-3-4-6-16(14)19/h2-10H,1,11-12H2
InChIKeyDFWGHJHWNRBKEU-UHFFFAOYSA-N
XLogP5.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7126762
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91635349
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 8953088
3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 4893758
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7112908
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 7201941) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is DFWGHJHWNRBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3S/c1-2-11-23-17(13-7-9-15(20)10-8-13)21-22-18(23)24-12-14-5-3-4-6-16(14)19/h2-10H,1,11-12H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 359.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 7201941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).