2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

C10H18N4OS — CID 65294691

IUPAC2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCC2CCOC2)n1CCN
InChIInChI=1S/C10H18N4OS/c1-8-12-13-10(14(8)4-3-11)16-7-9-2-5-15-6-9/h9H,2-7,11H2,1H3
InChIKeyFNMLYNAHYKAMEW-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.67
Rot. Bonds5

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

2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294691) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294691
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCC2CCOC2)n1CCN
InChIInChI=1S/C10H18N4OS/c1-8-12-13-10(14(8)4-3-11)16-7-9-2-5-15-6-9/h9H,2-7,11H2,1H3
InChIKeyFNMLYNAHYKAMEW-UHFFFAOYSA-N
XLogP0.67
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (CID 65294691) is 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCC2CCOC2)n1CCN.
What is the InChIKey of 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is FNMLYNAHYKAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-8-12-13-10(14(8)4-3-11)16-7-9-2-5-15-6-9/h9H,2-7,11H2,1H3.
What are the key properties of 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 242.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).