2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

C10H16N6S — CID 65294363

IUPAC2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2nccn2C)n1CCN
InChIInChI=1S/C10H16N6S/c1-8-13-14-10(16(8)5-3-11)17-7-9-12-4-6-15(9)2/h4,6H,3,5,7,11H2,1-2H3
InChIKeyWLKLMMLOWGOPGG-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.57
Rot. Bonds5

About 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294363) has the molecular formula C10H16N6S and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294363
Molecular FormulaC10H16N6S
Molecular Weight252.35 g/mol
Exact Mass252.12
IUPAC Name2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2nccn2C)n1CCN
InChIInChI=1S/C10H16N6S/c1-8-13-14-10(16(8)5-3-11)17-7-9-12-4-6-15(9)2/h4,6H,3,5,7,11H2,1-2H3
InChIKeyWLKLMMLOWGOPGG-UHFFFAOYSA-N
XLogP0.57
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298923
2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 114930401
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298973
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
2-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294653
3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 166186305
2-[3-(cyclopentylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294793
2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 52662332

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (CID 65294363) is 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCc2nccn2C)n1CCN.
What is the InChIKey of 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is WLKLMMLOWGOPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S/c1-8-13-14-10(16(8)5-3-11)17-7-9-12-4-6-15(9)2/h4,6H,3,5,7,11H2,1-2H3.
What are the key properties of 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 252.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).