3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C12H22N4S — CID 63623003

IUPAC3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCC(C)CC2)n[nH]c1=S
InChIInChI=1S/C12H22N4S/c1-3-7-16-11(13-14-12(16)17)15-8-4-5-10(2)6-9-15/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyZBWNANBNYQONLC-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.98
Rot. Bonds3

About 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 63623003) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID63623003
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCC(C)CC2)n[nH]c1=S
InChIInChI=1S/C12H22N4S/c1-3-7-16-11(13-14-12(16)17)15-8-4-5-10(2)6-9-15/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyZBWNANBNYQONLC-UHFFFAOYSA-N
XLogP2.98
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 63623003) is 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCCC(C)CC2)n[nH]c1=S.
What is the InChIKey of 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZBWNANBNYQONLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-7-16-11(13-14-12(16)17)15-8-4-5-10(2)6-9-15/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63623003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).