2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate

C19H23N4O3S- — CID 9293660

IUPAC2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C19H24N4O3S/c24-18(25)13-26-16-9-6-15(7-10-16)12-20-23-17(21-22-19(23)27)11-8-14-4-2-1-3-5-14/h6-7,9-10,12,14H,1-5,8,11,13H2,(H,22,27)(H,24,25)/p-1/b20-12-
InChIKeySXMPBXPZMOKDKO-NDENLUEZSA-M
MW387.49 g/mol
LogP2.46
Rot. Bonds8

About 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate

2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate (PubChem CID 9293660) has the molecular formula C19H23N4O3S- and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
PubChem CID9293660
Molecular FormulaC19H23N4O3S-
Molecular Weight387.49 g/mol
Exact Mass387.15
IUPAC Name2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C19H24N4O3S/c24-18(25)13-26-16-9-6-15(7-10-16)12-20-23-17(21-22-19(23)27)11-8-14-4-2-1-3-5-14/h6-7,9-10,12,14H,1-5,8,11,13H2,(H,22,27)(H,24,25)/p-1/b20-12-
InChIKeySXMPBXPZMOKDKO-NDENLUEZSA-M
XLogP2.46
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.46
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 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293467
3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 146129374
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293782
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 8865001
3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 112538511
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate (CID 9293660) is 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate is O=C([O-])COc1ccc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
The InChIKey is SXMPBXPZMOKDKO-NDENLUEZSA-M. The full InChI is InChI=1S/C19H24N4O3S/c24-18(25)13-26-16-9-6-15(7-10-16)12-20-23-17(21-22-19(23)27)11-8-14-4-2-1-3-5-14/h6-7,9-10,12,14H,1-5,8,11,13H2,(H,22,27)(H,24,25)/p-1/b20-12-.
What are the key properties of 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate has a molecular weight of 387.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 9293660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).