3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

C17H16Cl2N6S — CID 17074686

IUPAC3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCc1ccccc1CSc1nnc(N/N=C/c2cccc(Cl)c2Cl)n1N
InChIInChI=1S/C17H16Cl2N6S/c1-11-5-2-3-6-13(11)10-26-17-24-23-16(25(17)20)22-21-9-12-7-4-8-14(18)15(12)19/h2-9H,10,20H2,1H3,(H,22,23)/b21-9+
InChIKeyXYHRLZNSKZIQRB-ZVBGSRNCSA-N
MW407.33 g/mol
LogP4.35
Rot. Bonds6

About 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17074686) has the molecular formula C17H16Cl2N6S and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17074686
Molecular FormulaC17H16Cl2N6S
Molecular Weight407.33 g/mol
Exact Mass406.05
IUPAC Name3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCc1ccccc1CSc1nnc(N/N=C/c2cccc(Cl)c2Cl)n1N
InChIInChI=1S/C17H16Cl2N6S/c1-11-5-2-3-6-13(11)10-26-17-24-23-16(25(17)20)22-21-9-12-7-4-8-14(18)15(12)19/h2-9H,10,20H2,1H3,(H,22,23)/b21-9+
InChIKeyXYHRLZNSKZIQRB-ZVBGSRNCSA-N
XLogP4.35
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine with MolForge

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Related Compounds

2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17074655
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17074712
5-benzylsulfanyl-3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076807
5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 17074765
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17074701
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 17049870
3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076815
5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075393
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049873
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077283
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077204

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17074686) is 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is Cc1ccccc1CSc1nnc(N/N=C/c2cccc(Cl)c2Cl)n1N.
What is the InChIKey of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is XYHRLZNSKZIQRB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H16Cl2N6S/c1-11-5-2-3-6-13(11)10-26-17-24-23-16(25(17)20)22-21-9-12-7-4-8-14(18)15(12)19/h2-9H,10,20H2,1H3,(H,22,23)/b21-9+.
What are the key properties of 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 407.33 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17074686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).