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

C18H14Cl2N4O2S — CID 20998589

IUPAC2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C18H14Cl2N4O2S/c1-11-22-23-18(27-10-13-6-7-14(19)8-16(13)20)24(11)21-9-12-4-2-3-5-15(12)17(25)26/h2-9H,10H2,1H3,(H,25,26)/b21-9+
InChIKeyRQRLGKRATRQFLU-ZVBGSRNCSA-N
MW421.31 g/mol
LogP4.77
Rot. Bonds6

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

2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 20998589) has the molecular formula C18H14Cl2N4O2S and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID20998589
Molecular FormulaC18H14Cl2N4O2S
Molecular Weight421.31 g/mol
Exact Mass420.02
IUPAC Name2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C18H14Cl2N4O2S/c1-11-22-23-18(27-10-13-6-7-14(19)8-16(13)20)24(11)21-9-12-4-2-3-5-15(12)17(25)26/h2-9H,10H2,1H3,(H,25,26)/b21-9+
InChIKeyRQRLGKRATRQFLU-ZVBGSRNCSA-N
XLogP4.77
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
CID 7710659
(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 7710652
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998592
4-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 135667318
(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998561
(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998579
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
CID 7710719
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 176888132
(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126359724
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 1264926

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 20998589) is 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is Cc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is RQRLGKRATRQFLU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S/c1-11-22-23-18(27-10-13-6-7-14(19)8-16(13)20)24(11)21-9-12-4-2-3-5-15(12)17(25)26/h2-9H,10H2,1H3,(H,25,26)/b21-9+.
What are the key properties of 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 421.31 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 20998589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).