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

C17H17ClN6OS — CID 17075393

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccccc1/C=N/Nc1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C17H17ClN6OS/c1-25-15-5-3-2-4-13(15)10-20-21-16-22-23-17(24(16)19)26-11-12-6-8-14(18)9-7-12/h2-10H,11,19H2,1H3,(H,21,22)/b20-10+
InChIKeyNXOFYMSBGIXEET-KEBDBYFISA-N
MW388.88 g/mol
LogP3.39
Rot. Bonds7

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

5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17075393) has the molecular formula C17H17ClN6OS and a molecular weight of 388.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17075393
Molecular FormulaC17H17ClN6OS
Molecular Weight388.88 g/mol
Exact Mass388.09
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccccc1/C=N/Nc1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C17H17ClN6OS/c1-25-15-5-3-2-4-13(15)10-20-21-16-22-23-17(24(16)19)26-11-12-6-8-14(18)9-7-12/h2-10H,11,19H2,1H3,(H,21,22)/b20-10+
InChIKeyNXOFYMSBGIXEET-KEBDBYFISA-N
XLogP3.39
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075781
5-benzylsulfanyl-3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076807
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075794
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17049522
3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076815
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17077398
2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17075809
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17077409
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17077397
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17077339
2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17076845

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 17075393) is 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is COc1ccccc1/C=N/Nc1nnc(SCc2ccc(Cl)cc2)n1N.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is NXOFYMSBGIXEET-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17ClN6OS/c1-25-15-5-3-2-4-13(15)10-20-21-16-22-23-17(24(16)19)26-11-12-6-8-14(18)9-7-12/h2-10H,11,19H2,1H3,(H,21,22)/b20-10+.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 388.88 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17075393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).