4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

C20H18N6S2 — CID 2814543

IUPAC4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H18N6S2/c1-2-13-25-18(15-9-5-3-6-10-15)22-24-20(25)28-14-17-21-23-19(27)26(17)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,23,27)
InChIKeyYWQMPOCCILMBRE-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.67
Rot. Bonds7

About 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2814543) has the molecular formula C20H18N6S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2814543
Molecular FormulaC20H18N6S2
Molecular Weight406.54 g/mol
Exact Mass406.10
IUPAC Name4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H18N6S2/c1-2-13-25-18(15-9-5-3-6-10-15)22-24-20(25)28-14-17-21-23-19(27)26(17)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,23,27)
InChIKeyYWQMPOCCILMBRE-UHFFFAOYSA-N
XLogP4.67
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 2814543) is 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is C=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YWQMPOCCILMBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S2/c1-2-13-25-18(15-9-5-3-6-10-15)22-24-20(25)28-14-17-21-23-19(27)26(17)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,23,27).
What are the key properties of 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 406.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2814543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).