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

C21H28N4O2S — CID 9240608

IUPAC2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)17-11-9-15(10-12-17)13-22-25-19(16-7-5-4-6-8-16)23-24-20(25)28-14-18(26)27/h9-13,16H,4-8,14H2,1-3H3,(H,26,27)/b22-13-
InChIKeySULIWWTYBFBPJK-XKZIYDEJSA-N
MW400.55 g/mol
LogP4.68
Rot. Bonds6

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

2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9240608) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9240608
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)17-11-9-15(10-12-17)13-22-25-19(16-7-5-4-6-8-16)23-24-20(25)28-14-18(26)27/h9-13,16H,4-8,14H2,1-3H3,(H,26,27)/b22-13-
InChIKeySULIWWTYBFBPJK-XKZIYDEJSA-N
XLogP4.68
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329
2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240555
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-[(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-[[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)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7831325
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
2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240155
2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135557650
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9240608) is 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)c1ccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SULIWWTYBFBPJK-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-21(2,3)17-11-9-15(10-12-17)13-22-25-19(16-7-5-4-6-8-16)23-24-20(25)28-14-18(26)27/h9-13,16H,4-8,14H2,1-3H3,(H,26,27)/b22-13-.
What are the key properties of 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 400.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9240608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).