4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C18H18N6S — CID 6890052

IUPAC4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C18H18N6S/c1-12(10-13-6-3-2-4-7-13)11-19-24-17(22-23-18(24)25)16-14-8-5-9-15(14)20-21-16/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,20,21)(H,23,25)/b12-10+,19-11+
InChIKeySNAPRHASIFSLGQ-WHVSFRINSA-N
MW350.45 g/mol
LogP3.76
Rot. Bonds4

About 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6890052) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6890052
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C18H18N6S/c1-12(10-13-6-3-2-4-7-13)11-19-24-17(22-23-18(24)25)16-14-8-5-9-15(14)20-21-16/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,20,21)(H,23,25)/b12-10+,19-11+
InChIKeySNAPRHASIFSLGQ-WHVSFRINSA-N
XLogP3.76
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6890052) is 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CC(/C=N/n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S)=C\c1ccccc1.
What is the InChIKey of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SNAPRHASIFSLGQ-WHVSFRINSA-N. The full InChI is InChI=1S/C18H18N6S/c1-12(10-13-6-3-2-4-7-13)11-19-24-17(22-23-18(24)25)16-14-8-5-9-15(14)20-21-16/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,20,21)(H,23,25)/b12-10+,19-11+.
What are the key properties of 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 350.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6890052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).