2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide

C24H27ClN5O2S+ — CID 6787124

IUPAC2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C24H26ClN5O2S/c1-16(18-6-5-9-21(31)14-18)26-27-22(32)15-33-24-29-28-23(17-10-12-19(25)13-11-17)30(24)20-7-3-2-4-8-20/h5-6,9-14,20H,2-4,7-8,15H2,1H3,(H2,27,31,32)/p+1/b26-16-
InChIKeyZJFOCSWSEIHKOQ-QQXSKIMKSA-O
MW485.03 g/mol
LogP4.86
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 6787124) has the molecular formula C24H27ClN5O2S+ and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID6787124
Molecular FormulaC24H27ClN5O2S+
Molecular Weight485.03 g/mol
Exact Mass484.16
IUPAC Name2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C24H26ClN5O2S/c1-16(18-6-5-9-21(31)14-18)26-27-22(32)15-33-24-29-28-23(17-10-12-19(25)13-11-17)30(24)20-7-3-2-4-8-20/h5-6,9-14,20H,2-4,7-8,15H2,1H3,(H2,27,31,32)/p+1/b26-16-
InChIKeyZJFOCSWSEIHKOQ-QQXSKIMKSA-O
XLogP4.86
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 4569717
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 3998789
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6813975
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 4240673
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135630349
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135650891
2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 53367599
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135650900
4-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 53367573
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 4237085
4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 4237084
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135651061

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide (CID 6787124) is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)c1cccc(O)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is ZJFOCSWSEIHKOQ-QQXSKIMKSA-O. The full InChI is InChI=1S/C24H26ClN5O2S/c1-16(18-6-5-9-21(31)14-18)26-27-22(32)15-33-24-29-28-23(17-10-12-19(25)13-11-17)30(24)20-7-3-2-4-8-20/h5-6,9-14,20H,2-4,7-8,15H2,1H3,(H2,27,31,32)/p+1/b26-16-.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 485.03 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6787124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).