3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole

C16H13F2N3OS — CID 22831334

IUPAC3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESFC(F)Oc1ccccc1CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H13F2N3OS/c17-15(18)22-13-9-5-4-8-12(13)10-23-16-19-14(20-21-16)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,19,20,21)
InChIKeyPOZAXVHVSZGZGB-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.37
Rot. Bonds6

About 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole

3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole (PubChem CID 22831334) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
PubChem CID22831334
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESFC(F)Oc1ccccc1CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H13F2N3OS/c17-15(18)22-13-9-5-4-8-12(13)10-23-16-19-14(20-21-16)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,19,20,21)
InChIKeyPOZAXVHVSZGZGB-UHFFFAOYSA-N
XLogP4.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride
CID 22858328
3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8535952
3-(2-methoxyphenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17395571
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299193
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8738960
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
2-(furan-2-yl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8569855
1-phenylmethoxy-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 47010267
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole (CID 22831334) is 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole is FC(F)Oc1ccccc1CSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The InChIKey is POZAXVHVSZGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-15(18)22-13-9-5-4-8-12(13)10-23-16-19-14(20-21-16)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,19,20,21).
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole has a molecular weight of 333.36 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 22831334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).