4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C19H19F2N3O2S2 — CID 46822939

IUPAC4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(Cc3cccs3)n2C2CC2)ccc1OC(F)F
InChIInChI=1S/C19H19F2N3O2S2/c1-25-16-9-12(4-7-15(16)26-18(20)21)11-28-19-23-22-17(24(19)13-5-6-13)10-14-3-2-8-27-14/h2-4,7-9,13,18H,5-6,10-11H2,1H3
InChIKeyMTUPJRSVQILKJA-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.17
Rot. Bonds9

About 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 46822939) has the molecular formula C19H19F2N3O2S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID46822939
Molecular FormulaC19H19F2N3O2S2
Molecular Weight423.51 g/mol
Exact Mass423.09
IUPAC Name4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(Cc3cccs3)n2C2CC2)ccc1OC(F)F
InChIInChI=1S/C19H19F2N3O2S2/c1-25-16-9-12(4-7-15(16)26-18(20)21)11-28-19-23-22-17(24(19)13-5-6-13)10-14-3-2-8-27-14/h2-4,7-9,13,18H,5-6,10-11H2,1H3
InChIKeyMTUPJRSVQILKJA-UHFFFAOYSA-N
XLogP5.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole with MolForge

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Related Compounds

3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole
CID 9028316
4-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24659252
1-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 24613602
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 26972393
4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7662578
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 78815156
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 52566767
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 46822849
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 55988146
4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 16566081

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 46822939) is 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is COc1cc(CSc2nnc(Cc3cccs3)n2C2CC2)ccc1OC(F)F.
What is the InChIKey of 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is MTUPJRSVQILKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S2/c1-25-16-9-12(4-7-15(16)26-18(20)21)11-28-19-23-22-17(24(19)13-5-6-13)10-14-3-2-8-27-14/h2-4,7-9,13,18H,5-6,10-11H2,1H3.
What are the key properties of 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 423.51 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 46822939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).