3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole

C17H19F2N3O2S — CID 9028316

IUPAC3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(C3CC3)n2C2CC2)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O2S/c1-23-14-8-10(2-7-13(14)24-16(18)19)9-25-17-21-20-15(11-3-4-11)22(17)12-5-6-12/h2,7-8,11-12,16H,3-6,9H2,1H3
InChIKeyQVAAYFFRQZKBPZ-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.39
Rot. Bonds8

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

3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 9028316) has the molecular formula C17H19F2N3O2S and a molecular weight of 367.42 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID9028316
Molecular FormulaC17H19F2N3O2S
Molecular Weight367.42 g/mol
Exact Mass367.12
IUPAC Name3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(C3CC3)n2C2CC2)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O2S/c1-23-14-8-10(2-7-13(14)24-16(18)19)9-25-17-21-20-15(11-3-4-11)22(17)12-5-6-12/h2,7-8,11-12,16H,3-6,9H2,1H3
InChIKeyQVAAYFFRQZKBPZ-UHFFFAOYSA-N
XLogP4.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 24613602
4-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24659252
4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 46822939
3,4-dicyclopropyl-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 9027504
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8506358
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55425272
3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 55543671
2-cyclopropyl-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]quinazoline
CID 24579298
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9027429
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine
CID 106679000
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 41139091

Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole (CID 9028316) is 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole is COc1cc(CSc2nnc(C3CC3)n2C2CC2)ccc1OC(F)F.
What is the InChIKey of 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is QVAAYFFRQZKBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2S/c1-23-14-8-10(2-7-13(14)24-16(18)19)9-25-17-21-20-15(11-3-4-11)22(17)12-5-6-12/h2,7-8,11-12,16H,3-6,9H2,1H3.
What are the key properties of 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 367.42 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 9028316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).