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

C17H12Cl2N4O3S — CID 1347025

IUPAC2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C17H12Cl2N4O3S/c18-11-5-6-12(13(19)7-11)16-21-22-17(27)23(16)20-8-10-3-1-2-4-14(10)26-9-15(24)25/h1-8H,9H2,(H,22,27)(H,24,25)
InChIKeyOBSFERPPJRRDHN-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.26
Rot. Bonds6

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

2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 1347025) has the molecular formula C17H12Cl2N4O3S and a molecular weight of 423.28 g/mol. Its IUPAC name is 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
PubChem CID1347025
Molecular FormulaC17H12Cl2N4O3S
Molecular Weight423.28 g/mol
Exact Mass422.00
IUPAC Name2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C17H12Cl2N4O3S/c18-11-5-6-12(13(19)7-11)16-21-22-17(27)23(16)20-8-10-3-1-2-4-14(10)26-9-15(24)25/h1-8H,9H2,(H,22,27)(H,24,25)
InChIKeyOBSFERPPJRRDHN-UHFFFAOYSA-N
XLogP4.26
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.26
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-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635
2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 5350837
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541
2-[2-[(Z)-[5-sulfanylidene-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 6407503
3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135838525
2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 8982323
N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
CID 9174645
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126068473
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid (CID 1347025) is 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is OBSFERPPJRRDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3S/c18-11-5-6-12(13(19)7-11)16-21-22-17(27)23(16)20-8-10-3-1-2-4-14(10)26-9-15(24)25/h1-8H,9H2,(H,22,27)(H,24,25).
What are the key properties of 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid?
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 423.28 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 1347025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).