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

C17H14N4O2S — CID 110520353

IUPAC[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H14N4O2S/c1-12(22)23-15-9-7-13(8-10-15)11-18-21-16(19-20-17(21)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,24)/b18-11-
InChIKeyDZLCQWVCEAIERZ-WQRHYEAKSA-N
MW338.39 g/mol
LogP3.42
Rot. Bonds4

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

[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate (PubChem CID 110520353) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
PubChem CID110520353
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H14N4O2S/c1-12(22)23-15-9-7-13(8-10-15)11-18-21-16(19-20-17(21)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,24)/b18-11-
InChIKeyDZLCQWVCEAIERZ-WQRHYEAKSA-N
XLogP3.42
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
[2-methoxy-4-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
CID 1417931
[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126405316
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520308
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4521316
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5437533
[4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 5350884

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate (CID 110520353) is [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate?
The InChIKey is DZLCQWVCEAIERZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-12(22)23-15-9-7-13(8-10-15)11-18-21-16(19-20-17(21)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,24)/b18-11-.
What are the key properties of [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate?
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate has a molecular weight of 338.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 110520353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).