4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione

C13H17N3S2 — CID 115391031

IUPAC4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3S2/c1-10(2)8-16-12(14-15-13(16)17)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)
InChIKeyYTMFIBBEIJRRQU-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.89
Rot. Bonds5

About 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391031) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391031
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3S2/c1-10(2)8-16-12(14-15-13(16)17)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)
InChIKeyYTMFIBBEIJRRQU-UHFFFAOYSA-N
XLogP3.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390215
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518493
3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 115391031) is 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(CSc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YTMFIBBEIJRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-10(2)8-16-12(14-15-13(16)17)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17).
What are the key properties of 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).