3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine

C10H12N4S — CID 732051

IUPAC3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4S/c11-9-12-10(14-13-9)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
InChIKeyQXXHOHHVFVGMCA-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.72
Rot. Bonds4

About 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 732051) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID732051
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4S/c11-9-12-10(14-13-9)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
InChIKeyQXXHOHHVFVGMCA-UHFFFAOYSA-N
XLogP1.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
3-benzylthio-1H-1,2,4-triazole
CID 706536
3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 732051) is 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SCCc2ccccc2)n[nH]1.
What is the InChIKey of 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is QXXHOHHVFVGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c11-9-12-10(14-13-9)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14).
What are the key properties of 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 220.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 732051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).