2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine

C9H18N4S — CID 39243475

IUPAC2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCC(C)Cc1nnc(SCCN)n1C
InChIInChI=1S/C9H18N4S/c1-7(2)6-8-11-12-9(13(8)3)14-5-4-10/h7H,4-6,10H2,1-3H3
InChIKeyPWVJXNZVSIQICW-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.06
Rot. Bonds5

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

2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine (PubChem CID 39243475) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
PubChem CID39243475
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCC(C)Cc1nnc(SCCN)n1C
InChIInChI=1S/C9H18N4S/c1-7(2)6-8-11-12-9(13(8)3)14-5-4-10/h7H,4-6,10H2,1-3H3
InChIKeyPWVJXNZVSIQICW-UHFFFAOYSA-N
XLogP1.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine (CID 39243475) is 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The canonical SMILES for 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine is CC(C)Cc1nnc(SCCN)n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The InChIKey is PWVJXNZVSIQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-7(2)6-8-11-12-9(13(8)3)14-5-4-10/h7H,4-6,10H2,1-3H3.
What are the key properties of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine has a molecular weight of 214.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine is sourced from PubChem (CID 39243475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).