5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate

C22H27N5O2S — CID 6860854

IUPAC5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
SMILESCC[NH+](CC)c1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c([O-])c1
InChIInChI=1S/C22H27N5O2S/c1-5-26(6-2)18-11-10-17(20(28)13-18)14-23-27-21(24-25-22(27)30)16-8-7-9-19(12-16)29-15(3)4/h7-15,28H,5-6H2,1-4H3,(H,25,30)/b23-14+
InChIKeyIDZPMJABGRVPPE-OEAKJJBVSA-N
MW425.56 g/mol
LogP2.91
Rot. Bonds8

About 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate

5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate (PubChem CID 6860854) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate.

Molecular Properties

Compound Name5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
PubChem CID6860854
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
SMILESCC[NH+](CC)c1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c([O-])c1
InChIInChI=1S/C22H27N5O2S/c1-5-26(6-2)18-11-10-17(20(28)13-18)14-23-27-21(24-25-22(27)30)16-8-7-9-19(12-16)29-15(3)4/h7-15,28H,5-6H2,1-4H3,(H,25,30)/b23-14+
InChIKeyIDZPMJABGRVPPE-OEAKJJBVSA-N
XLogP2.91
TPSA82.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.91
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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Related Compounds

3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6889409
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889440
4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3802671
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889713
4-[(5-methylfuran-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 936976
4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136717943
4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2034630
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3739189

Frequently Asked Questions

What is the IUPAC name of 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
The IUPAC name of 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate (CID 6860854) is 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate.
What is the SMILES notation for 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
The canonical SMILES for 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate is CC[NH+](CC)c1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c([O-])c1.
What is the InChIKey of 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
The InChIKey is IDZPMJABGRVPPE-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-26(6-2)18-11-10-17(20(28)13-18)14-23-27-21(24-25-22(27)30)16-8-7-9-19(12-16)29-15(3)4/h7-15,28H,5-6H2,1-4H3,(H,25,30)/b23-14+.
What are the key properties of 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate has a molecular weight of 425.56 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate is sourced from PubChem (CID 6860854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).