4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C18H17F2N3S2 — CID 55988146

IUPAC4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3S2/c1-11(12-4-7-15(19)16(20)9-12)25-18-22-21-17(23(18)13-5-6-13)10-14-3-2-8-24-14/h2-4,7-9,11,13H,5-6,10H2,1H3
InChIKeySLVHMXIJFZNOSE-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.40
Rot. Bonds6

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

4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 55988146) has the molecular formula C18H17F2N3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID55988146
Molecular FormulaC18H17F2N3S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3S2/c1-11(12-4-7-15(19)16(20)9-12)25-18-22-21-17(23(18)13-5-6-13)10-14-3-2-8-24-14/h2-4,7-9,11,13H,5-6,10H2,1H3
InChIKeySLVHMXIJFZNOSE-UHFFFAOYSA-N
XLogP5.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-ethyl-1,2,4-oxadiazole
CID 47020773
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 8962881
2-[(1R)-1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7662644
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46626380
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7906266
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 8962661
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 55988146) is 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is CC(Sc1nnc(Cc2cccs2)n1C1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is SLVHMXIJFZNOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S2/c1-11(12-4-7-15(19)16(20)9-12)25-18-22-21-17(23(18)13-5-6-13)10-14-3-2-8-24-14/h2-4,7-9,11,13H,5-6,10H2,1H3.
What are the key properties of 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 377.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 55988146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).