3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C8H16N4S — CID 64546167

IUPAC3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCSCCCNCCc1ncn[nH]1
InChIInChI=1S/C8H16N4S/c1-13-6-2-4-9-5-3-8-10-7-11-12-8/h7,9H,2-6H2,1H3,(H,10,11,12)
InChIKeySBQKJFLHFSEYFU-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.69
Rot. Bonds7

About 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 64546167) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID64546167
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCSCCCNCCc1ncn[nH]1
InChIInChI=1S/C8H16N4S/c1-13-6-2-4-9-5-3-8-10-7-11-12-8/h7,9H,2-6H2,1H3,(H,10,11,12)
InChIKeySBQKJFLHFSEYFU-UHFFFAOYSA-N
XLogP0.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 64546167) is 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CSCCCNCCc1ncn[nH]1.
What is the InChIKey of 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is SBQKJFLHFSEYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-13-6-2-4-9-5-3-8-10-7-11-12-8/h7,9H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 200.31 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64546167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).