4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

C23H29N5S2 — CID 24563721

IUPAC4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2c2cccnc2)nc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C23H29N5S2/c29-23-27(17-26-13-5-11-21(26)18-7-4-12-24-16-18)25-22(15-20-10-6-14-30-20)28(23)19-8-2-1-3-9-19/h4,6-7,10,12,14,16,19,21H,1-3,5,8-9,11,13,15,17H2
InChIKeyOFYTYWDWUHFBHY-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.76
Rot. Bonds6

About 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 24563721) has the molecular formula C23H29N5S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID24563721
Molecular FormulaC23H29N5S2
Molecular Weight439.65 g/mol
Exact Mass439.19
IUPAC Name4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2c2cccnc2)nc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C23H29N5S2/c29-23-27(17-26-13-5-11-21(26)18-7-4-12-24-16-18)25-22(15-20-10-6-14-30-20)28(23)19-8-2-1-3-9-19/h4,6-7,10,12,14,16,19,21H,1-3,5,8-9,11,13,15,17H2
InChIKeyOFYTYWDWUHFBHY-UHFFFAOYSA-N
XLogP5.76
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione (CID 24563721) is 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCCC2c2cccnc2)nc(Cc2cccs2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is OFYTYWDWUHFBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S2/c29-23-27(17-26-13-5-11-21(26)18-7-4-12-24-16-18)25-22(15-20-10-6-14-30-20)28(23)19-8-2-1-3-9-19/h4,6-7,10,12,14,16,19,21H,1-3,5,8-9,11,13,15,17H2.
What are the key properties of 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 439.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 24563721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).