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

C12H13N3S2 — CID 9179376

IUPAC3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H13N3S2/c1-2-8-15-11(13-14-12(15)16)9-17-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16)
InChIKeyHBPIXMXTGZUTRG-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.42
Rot. Bonds5

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

3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 9179376) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID9179376
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H13N3S2/c1-2-8-15-11(13-14-12(15)16)9-17-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16)
InChIKeyHBPIXMXTGZUTRG-UHFFFAOYSA-N
XLogP3.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 9179376) is 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CSc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HBPIXMXTGZUTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-2-8-15-11(13-14-12(15)16)9-17-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16).
What are the key properties of 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 263.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9179376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).