3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine

C10H10F2N4OS — CID 972539

IUPAC3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccccc2)nnc1SC(F)F
InChIInChI=1S/C10H10F2N4OS/c11-9(12)18-10-15-14-8(16(10)13)6-17-7-4-2-1-3-5-7/h1-5,9H,6,13H2
InChIKeyNEYKKGVGPSFWOW-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.89
Rot. Bonds5

About 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine

3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine (PubChem CID 972539) has the molecular formula C10H10F2N4OS and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine
PubChem CID972539
Molecular FormulaC10H10F2N4OS
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccccc2)nnc1SC(F)F
InChIInChI=1S/C10H10F2N4OS/c11-9(12)18-10-15-14-8(16(10)13)6-17-7-4-2-1-3-5-7/h1-5,9H,6,13H2
InChIKeyNEYKKGVGPSFWOW-UHFFFAOYSA-N
XLogP1.89
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 655265
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
3-[(4-methylphenoxy)methyl]-5-(methylsulfanyl)-4H-1,2,4-triazol-4-ylamine
CID 849495
2-[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 962884
2-(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1088555
3-(Phenoxymethyl)-1H-1,2,4-triazol-5-amine
CID 3780076
4-Methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 864171
2-{[4-amino-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 976601
6-[(4-Methoxyphenoxy)methyl]-3-(trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1971058
6-(Phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2031418
3-[2-(4-Methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2479054
4-Ethyl-3-ethylsulfanyl-5-phenoxymethyl-4H-[1,2,4]triazole
CID 862963

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine (CID 972539) is 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine is Nn1c(COc2ccccc2)nnc1SC(F)F.
What is the InChIKey of 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine?
The InChIKey is NEYKKGVGPSFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4OS/c11-9(12)18-10-15-14-8(16(10)13)6-17-7-4-2-1-3-5-7/h1-5,9H,6,13H2.
What are the key properties of 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine?
3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine has a molecular weight of 272.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-5-(phenoxymethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 972539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).