2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile

C20H19N5O3S — CID 9183680

IUPAC2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C20H19N5O3S/c1-3-27-16-7-5-4-6-15(16)19-23-24-20(29)25(19)22-13-14-8-9-17(28-11-10-21)18(12-14)26-2/h4-9,12-13H,3,11H2,1-2H3,(H,24,29)/b22-13-
InChIKeyBHMHJRXDVSXLLP-XKZIYDEJSA-N
MW409.47 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 9183680) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
PubChem CID9183680
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C20H19N5O3S/c1-3-27-16-7-5-4-6-15(16)19-23-24-20(29)25(19)22-13-14-8-9-17(28-11-10-21)18(12-14)26-2/h4-9,12-13H,3,11H2,1-2H3,(H,24,29)/b22-13-
InChIKeyBHMHJRXDVSXLLP-XKZIYDEJSA-N
XLogP3.80
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873969
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520404

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile (CID 9183680) is 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile is CCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1ccc(OCC#N)c(OC)c1.
What is the InChIKey of 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is BHMHJRXDVSXLLP-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-3-27-16-7-5-4-6-15(16)19-23-24-20(29)25(19)22-13-14-8-9-17(28-11-10-21)18(12-14)26-2/h4-9,12-13H,3,11H2,1-2H3,(H,24,29)/b22-13-.
What are the key properties of 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 409.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 9183680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).