4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one

C17H17N9OS — CID 68513201

IUPAC4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESCc1cccc(-n2nnc(C(C)Sc3nnc(-c4cn[nH]c(=O)c4)n3C)n2)c1
InChIInChI=1S/C17H17N9OS/c1-10-5-4-6-13(7-10)26-23-15(20-24-26)11(2)28-17-22-21-16(25(17)3)12-8-14(27)19-18-9-12/h4-9,11H,1-3H3,(H,19,27)
InChIKeyGXCWBJPQXWPWAI-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.70
Rot. Bonds5

About 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one

4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (PubChem CID 68513201) has the molecular formula C17H17N9OS and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
PubChem CID68513201
Molecular FormulaC17H17N9OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESCc1cccc(-n2nnc(C(C)Sc3nnc(-c4cn[nH]c(=O)c4)n3C)n2)c1
InChIInChI=1S/C17H17N9OS/c1-10-5-4-6-13(7-10)26-23-15(20-24-26)11(2)28-17-22-21-16(25(17)3)12-8-14(27)19-18-9-12/h4-9,11H,1-3H3,(H,19,27)
InChIKeyGXCWBJPQXWPWAI-UHFFFAOYSA-N
XLogP1.70
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
CID 68515775
N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine
CID 143576918
2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole
CID 143797429
5-(3-methylphenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
CID 90899211
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 86915375
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27697174
5-ethyl-2-(3-methylphenyl)tetrazole
CID 143793801
5-[(1S)-1-[1-(3-methylphenyl)imidazol-2-yl]sulfanylethyl]-1-phenyltetrazole
CID 51954889
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 4764222
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (CID 68513201) is 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is Cc1cccc(-n2nnc(C(C)Sc3nnc(-c4cn[nH]c(=O)c4)n3C)n2)c1.
What is the InChIKey of 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The InChIKey is GXCWBJPQXWPWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9OS/c1-10-5-4-6-13(7-10)26-23-15(20-24-26)11(2)28-17-22-21-16(25(17)3)12-8-14(27)19-18-9-12/h4-9,11H,1-3H3,(H,19,27).
What are the key properties of 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one has a molecular weight of 395.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 68513201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).