5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole

C11H11F2N3OS — CID 94198987

IUPAC5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole
SMILESC[C@@H](Sc1ncn[nH]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H11F2N3OS/c1-7(18-11-14-6-15-16-11)8-2-4-9(5-3-8)17-10(12)13/h2-7,10H,1H3,(H,14,15,16)/t7-/m1/s1
InChIKeyBDIOHKDQLHQSLI-SSDOTTSWSA-N
MW271.29 g/mol
LogP3.26
Rot. Bonds5

About 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole

5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 94198987) has the molecular formula C11H11F2N3OS and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole
PubChem CID94198987
Molecular FormulaC11H11F2N3OS
Molecular Weight271.29 g/mol
Exact Mass271.06
IUPAC Name5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole
SMILESC[C@@H](Sc1ncn[nH]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H11F2N3OS/c1-7(18-11-14-6-15-16-11)8-2-4-9(5-3-8)17-10(12)13/h2-7,10H,1H3,(H,14,15,16)/t7-/m1/s1
InChIKeyBDIOHKDQLHQSLI-SSDOTTSWSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 901214
5-(3-Fluoro-4-methoxy-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 587511
5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
4-methoxybenzyl 1H-1,2,4-triazol-3-yl sulfone
CID 1487594
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 720487
3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylthio)-2-propanol
CID 2843367
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 1932147

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole (CID 94198987) is 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole is C[C@@H](Sc1ncn[nH]1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is BDIOHKDQLHQSLI-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11F2N3OS/c1-7(18-11-14-6-15-16-11)8-2-4-9(5-3-8)17-10(12)13/h2-7,10H,1H3,(H,14,15,16)/t7-/m1/s1.
What are the key properties of 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole?
5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 271.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 94198987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).