N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C19H19Cl2N5S — CID 17369066

IUPACN-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(C)c(CSc2n[nH]c(N/N=C/c3cccc(Cl)c3Cl)n2)c(C)c1
InChIInChI=1S/C19H19Cl2N5S/c1-11-7-12(2)15(13(3)8-11)10-27-19-23-18(25-26-19)24-22-9-14-5-4-6-16(20)17(14)21/h4-9H,10H2,1-3H3,(H2,23,24,25,26)/b22-9+
InChIKeyKUSFRLHDDCGUTB-LSFURLLWSA-N
MW420.37 g/mol
LogP5.78
Rot. Bonds6

About N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17369066) has the molecular formula C19H19Cl2N5S and a molecular weight of 420.37 g/mol. Its IUPAC name is N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID17369066
Molecular FormulaC19H19Cl2N5S
Molecular Weight420.37 g/mol
Exact Mass419.07
IUPAC NameN-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(C)c(CSc2n[nH]c(N/N=C/c3cccc(Cl)c3Cl)n2)c(C)c1
InChIInChI=1S/C19H19Cl2N5S/c1-11-7-12(2)15(13(3)8-11)10-27-19-23-18(25-26-19)24-22-9-14-5-4-6-16(20)17(14)21/h4-9H,10H2,1-3H3,(H2,23,24,25,26)/b22-9+
InChIKeyKUSFRLHDDCGUTB-LSFURLLWSA-N
XLogP5.78
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369133
2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17369065
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520
2-[(E)-[[3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745440
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927125
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 28985211
N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745893
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-4-methylaniline
CID 9059450
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methylaniline
CID 9060596

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 17369066) is N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1cc(C)c(CSc2n[nH]c(N/N=C/c3cccc(Cl)c3Cl)n2)c(C)c1.
What is the InChIKey of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is KUSFRLHDDCGUTB-LSFURLLWSA-N. The full InChI is InChI=1S/C19H19Cl2N5S/c1-11-7-12(2)15(13(3)8-11)10-27-19-23-18(25-26-19)24-22-9-14-5-4-6-16(20)17(14)21/h4-9H,10H2,1-3H3,(H2,23,24,25,26)/b22-9+.
What are the key properties of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 420.37 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17369066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).