4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

C12H13F3N4OS — CID 47066503

IUPAC4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C12H13F3N4OS/c1-19-10(16)17-18-11(19)21-6-8-3-2-4-9(5-8)20-7-12(13,14)15/h2-5H,6-7H2,1H3,(H2,16,17)
InChIKeyHUNDUHRYTGQALK-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.63
Rot. Bonds5

About 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 47066503) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID47066503
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C12H13F3N4OS/c1-19-10(16)17-18-11(19)21-6-8-3-2-4-9(5-8)20-7-12(13,14)15/h2-5H,6-7H2,1H3,(H2,16,17)
InChIKeyHUNDUHRYTGQALK-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
4-Methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 2128635
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
3-(3-Methoxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273655
3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1579375
5-((4-(p-tolyloxy)butyl)thio)-4H-1,2,4-triazol-3-amine
CID 1579376
5-[2-(3,5-dimethylphenoxy)ethylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648918
5-[3-(4-ethylphenoxy)propylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648926
5-[(2-Ethoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 40093560
4-Cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 47023749
3-[2-(4-propan-2-yloxyphenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 145963165
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 947640

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 47066503) is 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is HUNDUHRYTGQALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-19-10(16)17-18-11(19)21-6-8-3-2-4-9(5-8)20-7-12(13,14)15/h2-5H,6-7H2,1H3,(H2,16,17).
What are the key properties of 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 318.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 47066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).