5-(difluoromethylsulfanyl)-1H-1,2,4-triazole

C3H3F2N3S — CID 130656943

IUPAC5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
SMILESFC(F)Sc1ncn[nH]1
InChIInChI=1S/C3H3F2N3S/c4-2(5)9-3-6-1-7-8-3/h1-2H,(H,6,7,8)
InChIKeyXZWMRINAQPFQGU-UHFFFAOYSA-N
MW151.14 g/mol
LogP1.12
Rot. Bonds2

About 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole

5-(difluoromethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 130656943) has the molecular formula C3H3F2N3S and a molecular weight of 151.14 g/mol. Its IUPAC name is 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
PubChem CID130656943
Molecular FormulaC3H3F2N3S
Molecular Weight151.14 g/mol
Exact Mass151.00
IUPAC Name5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
SMILESFC(F)Sc1ncn[nH]1
InChIInChI=1S/C3H3F2N3S/c4-2(5)9-3-6-1-7-8-3/h1-2H,(H,6,7,8)
InChIKeyXZWMRINAQPFQGU-UHFFFAOYSA-N
XLogP1.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
CID 107524497
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
CID 43753406
5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole
CID 94198987
4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
CID 64704632
5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole
CID 170702799
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
N-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 130626422
N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
CID 64620627
3-(1H-1,2,4-triazol-5-ylsulfanyl)pentanenitrile
CID 43368395
N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 102868809
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole
CID 66561830

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole (CID 130656943) is 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole is FC(F)Sc1ncn[nH]1.
What is the InChIKey of 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is XZWMRINAQPFQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2N3S/c4-2(5)9-3-6-1-7-8-3/h1-2H,(H,6,7,8).
What are the key properties of 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole?
5-(difluoromethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 151.14 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 130656943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).