3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

C16H16F3N3OS — CID 55543671

IUPAC3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C16H16F3N3OS/c17-16(18,19)23-13-7-1-10(2-8-13)9-24-15-21-20-14(11-3-4-11)22(15)12-5-6-12/h1-2,7-8,11-12H,3-6,9H2
InChIKeyGSEQNAIJICOURP-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.68
Rot. Bonds6

About 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 55543671) has the molecular formula C16H16F3N3OS and a molecular weight of 355.39 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID55543671
Molecular FormulaC16H16F3N3OS
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C16H16F3N3OS/c17-16(18,19)23-13-7-1-10(2-8-13)9-24-15-21-20-14(11-3-4-11)22(15)12-5-6-12/h1-2,7-8,11-12H,3-6,9H2
InChIKeyGSEQNAIJICOURP-UHFFFAOYSA-N
XLogP4.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593899
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 7665399
4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747324
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 62101926
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9268013
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265

Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 55543671) is 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is FC(F)(F)Oc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1.
What is the InChIKey of 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is GSEQNAIJICOURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c17-16(18,19)23-13-7-1-10(2-8-13)9-24-15-21-20-14(11-3-4-11)22(15)12-5-6-12/h1-2,7-8,11-12H,3-6,9H2.
What are the key properties of 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 355.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 55543671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).