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

C12H22N4S — CID 55249017

IUPAC3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCCN(c2n[nH]c(=S)n2C(C)C)CC1
InChIInChI=1S/C12H22N4S/c1-9(2)16-11(13-14-12(16)17)15-7-4-5-10(3)6-8-15/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyKWFWBGMAWABFSX-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.15
Rot. Bonds2

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

3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55249017) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID55249017
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCCN(c2n[nH]c(=S)n2C(C)C)CC1
InChIInChI=1S/C12H22N4S/c1-9(2)16-11(13-14-12(16)17)15-7-4-5-10(3)6-8-15/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyKWFWBGMAWABFSX-UHFFFAOYSA-N
XLogP3.15
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424260
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63150552
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 114196702
3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424254
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104959851
3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 64596846
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424258
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300148
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione
CID 62776225

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 55249017) is 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC1CCCN(c2n[nH]c(=S)n2C(C)C)CC1.
What is the InChIKey of 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KWFWBGMAWABFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-9(2)16-11(13-14-12(16)17)15-7-4-5-10(3)6-8-15/h9-10H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 3.15, 2 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-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55249017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).