3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C20H26N6S2 — CID 9293803

IUPAC3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)c(C)n1-c1nccs1
InChIInChI=1S/C20H26N6S2/c1-14-12-17(15(2)25(14)20-21-10-11-28-20)13-22-26-18(23-24-19(26)27)9-8-16-6-4-3-5-7-16/h10-13,16H,3-9H2,1-2H3,(H,24,27)/b22-13-
InChIKeyHOCPOAKWVSDLCD-XKZIYDEJSA-N
MW414.60 g/mol
LogP5.20
Rot. Bonds6

About 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9293803) has the molecular formula C20H26N6S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9293803
Molecular FormulaC20H26N6S2
Molecular Weight414.60 g/mol
Exact Mass414.17
IUPAC Name3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)c(C)n1-c1nccs1
InChIInChI=1S/C20H26N6S2/c1-14-12-17(15(2)25(14)20-21-10-11-28-20)13-22-26-18(23-24-19(26)27)9-8-16-6-4-3-5-7-16/h10-13,16H,3-9H2,1-2H3,(H,24,27)/b22-13-
InChIKeyHOCPOAKWVSDLCD-XKZIYDEJSA-N
XLogP5.20
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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CID 146129374
(Z)-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanimine
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3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677
1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]imidazolidine-2,4-dione
CID 9351353
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293782
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9211279
[2-(cyclopentylamino)-2-oxoethyl] 3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 71901556
3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872080
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
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2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217666
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231809

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9293803) is 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)c(C)n1-c1nccs1.
What is the InChIKey of 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HOCPOAKWVSDLCD-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H26N6S2/c1-14-12-17(15(2)25(14)20-21-10-11-28-20)13-22-26-18(23-24-19(26)27)9-8-16-6-4-3-5-7-16/h10-13,16H,3-9H2,1-2H3,(H,24,27)/b22-13-.
What are the key properties of 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 414.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9293803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).