2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H22N4O2S — CID 9240555

IUPAC2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)c1
InChIInChI=1S/C18H22N4O2S/c1-13-6-5-7-14(10-13)11-19-22-17(15-8-3-2-4-9-15)20-21-18(22)25-12-16(23)24/h5-7,10-11,15H,2-4,8-9,12H2,1H3,(H,23,24)/b19-11-
InChIKeyJRDAEHHSHNQGGZ-ODLFYWEKSA-N
MW358.47 g/mol
LogP3.69
Rot. Bonds6

About 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9240555) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9240555
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)c1
InChIInChI=1S/C18H22N4O2S/c1-13-6-5-7-14(10-13)11-19-22-17(15-8-3-2-4-9-15)20-21-18(22)25-12-16(23)24/h5-7,10-11,15H,2-4,8-9,12H2,1H3,(H,23,24)/b19-11-
InChIKeyJRDAEHHSHNQGGZ-ODLFYWEKSA-N
XLogP3.69
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240608
2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7831325
2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329
2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240323
2-[[5-cyclohexyl-4-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4844811
2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240645
2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240258
2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135557650
2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240155
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9240555) is 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)c1.
What is the InChIKey of 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JRDAEHHSHNQGGZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-6-5-7-14(10-13)11-19-22-17(15-8-3-2-4-9-15)20-21-18(22)25-12-16(23)24/h5-7,10-11,15H,2-4,8-9,12H2,1H3,(H,23,24)/b19-11-.
What are the key properties of 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 358.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9240555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).