3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C13H24N4S — CID 43645371

IUPAC3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(C)C2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C13H24N4S/c1-10(2)17-12(14-15-13(17)18)16(3)11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyFMJLWLQERSMPSC-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.68
Rot. Bonds3

About 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43645371) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43645371
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(C)C2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C13H24N4S/c1-10(2)17-12(14-15-13(17)18)16(3)11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyFMJLWLQERSMPSC-UHFFFAOYSA-N
XLogP3.68
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.68
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-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 43645371) is 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N(C)C2CCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FMJLWLQERSMPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)17-12(14-15-13(17)18)16(3)11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).