2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine

C10H18N4OS — CID 104604104

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
SMILESCn1ncnc1SCCNCC1CCOC1
InChIInChI=1S/C10H18N4OS/c1-14-10(12-8-13-14)16-5-3-11-6-9-2-4-15-7-9/h8-9,11H,2-7H2,1H3
InChIKeyZVLAANVOMXCRJZ-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.53
Rot. Bonds6

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 104604104) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID104604104
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
SMILESCn1ncnc1SCCNCC1CCOC1
InChIInChI=1S/C10H18N4OS/c1-14-10(12-8-13-14)16-5-3-11-6-9-2-4-15-7-9/h8-9,11H,2-7H2,1H3
InChIKeyZVLAANVOMXCRJZ-UHFFFAOYSA-N
XLogP0.53
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine (CID 104604104) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine is Cn1ncnc1SCCNCC1CCOC1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is ZVLAANVOMXCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-14-10(12-8-13-14)16-5-3-11-6-9-2-4-15-7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 242.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 104604104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).