[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C15H19N7S — CID 122565428

IUPAC[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccccc1-n1c(CN)nnc1SCCn1cnnc1C
InChIInChI=1S/C15H19N7S/c1-11-5-3-4-6-13(11)22-14(9-16)19-20-15(22)23-8-7-21-10-17-18-12(21)2/h3-6,10H,7-9,16H2,1-2H3
InChIKeyBNBNCFCRSDZMJI-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.73
Rot. Bonds6

About [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 122565428) has the molecular formula C15H19N7S and a molecular weight of 329.43 g/mol. Its IUPAC name is [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID122565428
Molecular FormulaC15H19N7S
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccccc1-n1c(CN)nnc1SCCn1cnnc1C
InChIInChI=1S/C15H19N7S/c1-11-5-3-4-6-13(11)22-14(9-16)19-20-15(22)23-8-7-21-10-17-18-12(21)2/h3-6,10H,7-9,16H2,1-2H3
InChIKeyBNBNCFCRSDZMJI-UHFFFAOYSA-N
XLogP1.73
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
CID 154903981
[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905801
2-methyl-1-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 71917032
[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122571867
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 122565428) is [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is Cc1ccccc1-n1c(CN)nnc1SCCn1cnnc1C.
What is the InChIKey of [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BNBNCFCRSDZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7S/c1-11-5-3-4-6-13(11)22-14(9-16)19-20-15(22)23-8-7-21-10-17-18-12(21)2/h3-6,10H,7-9,16H2,1-2H3.
What are the key properties of [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 329.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 122565428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).