3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C8H16N4S — CID 28915754

IUPAC3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCCCc1nc(SCCCN)n[nH]1
InChIInChI=1S/C8H16N4S/c1-2-4-7-10-8(12-11-7)13-6-3-5-9/h2-6,9H2,1H3,(H,10,11,12)
InChIKeyFODGMKLVUQMKPV-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.20
Rot. Bonds6

About 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 28915754) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID28915754
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCCCc1nc(SCCCN)n[nH]1
InChIInChI=1S/C8H16N4S/c1-2-4-7-10-8(12-11-7)13-6-3-5-9/h2-6,9H2,1H3,(H,10,11,12)
InChIKeyFODGMKLVUQMKPV-UHFFFAOYSA-N
XLogP1.20
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.20
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-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 28915754) is 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is CCCc1nc(SCCCN)n[nH]1.
What is the InChIKey of 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is FODGMKLVUQMKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-2-4-7-10-8(12-11-7)13-6-3-5-9/h2-6,9H2,1H3,(H,10,11,12).
What are the key properties of 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 200.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 28915754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).