2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C16H10Cl2N4O2S — CID 162655404

IUPAC2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-c2cc(Cl)cc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C16H10Cl2N4O2S/c17-11-5-10(6-12(18)7-11)14-20-21-16(25)22(14)19-8-9-3-1-2-4-13(9)15(23)24/h1-8H,(H,21,25)(H,23,24)/b19-8+
InChIKeyQVNQIHOZJDHAGO-UFWORHAWSA-N
MW393.26 g/mol
LogP4.49
Rot. Bonds4

About 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 162655404) has the molecular formula C16H10Cl2N4O2S and a molecular weight of 393.26 g/mol. Its IUPAC name is 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID162655404
Molecular FormulaC16H10Cl2N4O2S
Molecular Weight393.26 g/mol
Exact Mass391.99
IUPAC Name2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-c2cc(Cl)cc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C16H10Cl2N4O2S/c17-11-5-10(6-12(18)7-11)14-20-21-16(25)22(14)19-8-9-3-1-2-4-13(9)15(23)24/h1-8H,(H,21,25)(H,23,24)/b19-8+
InChIKeyQVNQIHOZJDHAGO-UFWORHAWSA-N
XLogP4.49
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162675774
2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6404164
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 4746046
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 162655404) is 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/n1c(-c2cc(Cl)cc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is QVNQIHOZJDHAGO-UFWORHAWSA-N. The full InChI is InChI=1S/C16H10Cl2N4O2S/c17-11-5-10(6-12(18)7-11)14-20-21-16(25)22(14)19-8-9-3-1-2-4-13(9)15(23)24/h1-8H,(H,21,25)(H,23,24)/b19-8+.
What are the key properties of 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 393.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 162655404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).