3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C22H29N5S — CID 53433270

IUPAC3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2-c2n[nH]c(=S)n2C2CCCCC2)c1
InChIInChI=1S/C22H29N5S/c1-15-9-8-12-17(13-15)27-18(14-19(25-27)22(2,3)4)20-23-24-21(28)26(20)16-10-6-5-7-11-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,24,28)
InChIKeyPNKWIGTZMYIIQW-UHFFFAOYSA-N
MW395.58 g/mol
LogP5.90
Rot. Bonds3

About 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 53433270) has the molecular formula C22H29N5S and a molecular weight of 395.58 g/mol. Its IUPAC name is 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID53433270
Molecular FormulaC22H29N5S
Molecular Weight395.58 g/mol
Exact Mass395.21
IUPAC Name3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2-c2n[nH]c(=S)n2C2CCCCC2)c1
InChIInChI=1S/C22H29N5S/c1-15-9-8-12-17(13-15)27-18(14-19(25-27)22(2,3)4)20-23-24-21(28)26(20)16-10-6-5-7-11-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,24,28)
InChIKeyPNKWIGTZMYIIQW-UHFFFAOYSA-N
XLogP5.90
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 807769
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 4520988
4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 2424062
4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4774724
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
5-cyclohexyl-4-methyl-2-(3-methylphenyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66494746
4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 4774941
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 53433270) is 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2nc(C(C)(C)C)cc2-c2n[nH]c(=S)n2C2CCCCC2)c1.
What is the InChIKey of 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PNKWIGTZMYIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S/c1-15-9-8-12-17(13-15)27-18(14-19(25-27)22(2,3)4)20-23-24-21(28)26(20)16-10-6-5-7-11-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,24,28).
What are the key properties of 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 395.58 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53433270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).