N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine

C10H18N4OS — CID 104604083

IUPACN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine
SMILESCn1ncnc1SCCNC1CCOCC1
InChIInChI=1S/C10H18N4OS/c1-14-10(12-8-13-14)16-7-4-11-9-2-5-15-6-3-9/h8-9,11H,2-7H2,1H3
InChIKeyCVAFMAMIFQPSOL-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.68
Rot. Bonds5

About N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine

N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine (PubChem CID 104604083) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine
PubChem CID104604083
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine
SMILESCn1ncnc1SCCNC1CCOCC1
InChIInChI=1S/C10H18N4OS/c1-14-10(12-8-13-14)16-7-4-11-9-2-5-15-6-3-9/h8-9,11H,2-7H2,1H3
InChIKeyCVAFMAMIFQPSOL-UHFFFAOYSA-N
XLogP0.68
TPSA51.97 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 ≤ 50.68
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 N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine?
The IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine (CID 104604083) is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine?
The canonical SMILES for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine is Cn1ncnc1SCCNC1CCOCC1.
What is the InChIKey of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine?
The InChIKey is CVAFMAMIFQPSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-14-10(12-8-13-14)16-7-4-11-9-2-5-15-6-3-9/h8-9,11H,2-7H2,1H3.
What are the key properties of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine?
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine has a molecular weight of 242.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxan-4-amine is sourced from PubChem (CID 104604083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).