3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C16H17F2N3S — CID 60541222

IUPAC3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC(C)c2cc(F)ccc2F)nnc1C1CC1
InChIInChI=1S/C16H17F2N3S/c1-3-8-21-15(11-4-5-11)19-20-16(21)22-10(2)13-9-12(17)6-7-14(13)18/h3,6-7,9-11H,1,4-5,8H2,2H3
InChIKeyKRPMAYKCFYRGGL-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.47
Rot. Bonds6

About 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 60541222) has the molecular formula C16H17F2N3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID60541222
Molecular FormulaC16H17F2N3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC(C)c2cc(F)ccc2F)nnc1C1CC1
InChIInChI=1S/C16H17F2N3S/c1-3-8-21-15(11-4-5-11)19-20-16(21)22-10(2)13-9-12(17)6-7-14(13)18/h3,6-7,9-11H,1,4-5,8H2,2H3
InChIKeyKRPMAYKCFYRGGL-UHFFFAOYSA-N
XLogP4.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.47
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-[1-(2,5-difluorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60541194
2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide
CID 47068577
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629920
5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259609
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55468279
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16502730
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 29336466
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55321162
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16502715

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 60541222) is 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SC(C)c2cc(F)ccc2F)nnc1C1CC1.
What is the InChIKey of 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KRPMAYKCFYRGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3S/c1-3-8-21-15(11-4-5-11)19-20-16(21)22-10(2)13-9-12(17)6-7-14(13)18/h3,6-7,9-11H,1,4-5,8H2,2H3.
What are the key properties of 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 321.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 60541222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).