3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole

C10H8ClF2N3S — CID 91686977

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)c1nc(SCc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C10H8ClF2N3S/c11-7-3-1-2-6(4-7)5-17-10-14-9(8(12)13)15-16-10/h1-4,8H,5H2,(H,14,15,16)
InChIKeyNIDJTIVQIPHRJJ-UHFFFAOYSA-N
MW275.71 g/mol
LogP3.69
Rot. Bonds4

About 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole (PubChem CID 91686977) has the molecular formula C10H8ClF2N3S and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole
PubChem CID91686977
Molecular FormulaC10H8ClF2N3S
Molecular Weight275.71 g/mol
Exact Mass275.01
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)c1nc(SCc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C10H8ClF2N3S/c11-7-3-1-2-6(4-7)5-17-10-14-9(8(12)13)15-16-10/h1-4,8H,5H2,(H,14,15,16)
InChIKeyNIDJTIVQIPHRJJ-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 91685702
3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 30685662
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
CID 175221964
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 3668980
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine
CID 20604039
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 3543616

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole (CID 91686977) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole is FC(F)c1nc(SCc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole?
The InChIKey is NIDJTIVQIPHRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3S/c11-7-3-1-2-6(4-7)5-17-10-14-9(8(12)13)15-16-10/h1-4,8H,5H2,(H,14,15,16).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole has a molecular weight of 275.71 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 91686977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).