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

C21H28N4O3S — CID 9240329

IUPAC2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCOc1ccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-2-3-13-28-18-11-9-16(10-12-18)14-22-25-20(17-7-5-4-6-8-17)23-24-21(25)29-15-19(26)27/h9-12,14,17H,2-8,13,15H2,1H3,(H,26,27)/b22-14-
InChIKeyOUJMGOVXXPZWIG-HMAPJEAMSA-N
MW416.55 g/mol
LogP4.56
Rot. Bonds10

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

2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9240329) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9240329
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCOc1ccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-2-3-13-28-18-11-9-16(10-12-18)14-22-25-20(17-7-5-4-6-8-17)23-24-21(25)29-15-19(26)27/h9-12,14,17H,2-8,13,15H2,1H3,(H,26,27)/b22-14-
InChIKeyOUJMGOVXXPZWIG-HMAPJEAMSA-N
XLogP4.56
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240555
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
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-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 35399780
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)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240155
4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507823
2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180874
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9240329) is 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCCOc1ccc(/C=N\n2c(SCC(=O)O)nnc2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OUJMGOVXXPZWIG-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-3-13-28-18-11-9-16(10-12-18)14-22-25-20(17-7-5-4-6-8-17)23-24-21(25)29-15-19(26)27/h9-12,14,17H,2-8,13,15H2,1H3,(H,26,27)/b22-14-.
What are the key properties of 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 416.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9240329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).