2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid

C17H20N4O3S — CID 6861279

IUPAC2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C17H20N4O3S/c22-15(23)11-24-14-9-5-4-8-13(14)10-18-21-16(19-20-17(21)25)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,22,23)/b18-10+
InChIKeyZPAMCJBQBJYJMO-VCHYOVAHSA-N
MW360.44 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid

2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 6861279) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
PubChem CID6861279
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C17H20N4O3S/c22-15(23)11-24-14-9-5-4-8-13(14)10-18-21-16(19-20-17(21)25)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,22,23)/b18-10+
InChIKeyZPAMCJBQBJYJMO-VCHYOVAHSA-N
XLogP3.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid (CID 6861279) is 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S.
What is the InChIKey of 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
The InChIKey is ZPAMCJBQBJYJMO-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-15(23)11-24-14-9-5-4-8-13(14)10-18-21-16(19-20-17(21)25)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,22,23)/b18-10+.
What are the key properties of 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid?
2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 360.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 6861279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).