N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine

C22H21ClN6S — CID 108774051

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine
SMILESCCn1c(Nc2ccc(-c3ccc(C)cc3)nn2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H21ClN6S/c1-3-29-21(27-28-22(29)30-14-17-6-4-5-7-18(17)23)24-20-13-12-19(25-26-20)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,24,26,27)
InChIKeyWGOUMBWPBJACEY-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.75
Rot. Bonds7

About N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine (PubChem CID 108774051) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine
PubChem CID108774051
Molecular FormulaC22H21ClN6S
Molecular Weight436.97 g/mol
Exact Mass436.12
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine
SMILESCCn1c(Nc2ccc(-c3ccc(C)cc3)nn2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H21ClN6S/c1-3-29-21(27-28-22(29)30-14-17-6-4-5-7-18(17)23)24-20-13-12-19(25-26-20)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,24,26,27)
InChIKeyWGOUMBWPBJACEY-UHFFFAOYSA-N
XLogP5.75
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine with MolForge

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Related Compounds

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methoxyphenyl)pyridazin-3-amine
CID 108774054
3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013353
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 108756670
ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 108774038
2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19635186
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-methoxybenzamide
CID 108756673
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 108733357
2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 108733397
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 108756694

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine (CID 108774051) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine is CCn1c(Nc2ccc(-c3ccc(C)cc3)nn2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine?
The InChIKey is WGOUMBWPBJACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-3-29-21(27-28-22(29)30-14-17-6-4-5-7-18(17)23)24-20-13-12-19(25-26-20)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,24,26,27).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine has a molecular weight of 436.97 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine is sourced from PubChem (CID 108774051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).