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

C13H23N5S — CID 63150552

IUPAC3-(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
SMILESCC(C)n1c(N2CCCN3CCCC3C2)n[nH]c1=S
InChIInChI=1S/C13H23N5S/c1-10(2)18-12(14-15-13(18)19)17-8-4-7-16-6-3-5-11(16)9-17/h10-11H,3-9H2,1-2H3,(H,15,19)
InChIKeyCQRRFDAZTOOGEW-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.20
Rot. Bonds2

About 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

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 (PubChem CID 63150552) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID63150552
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name3-(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
SMILESCC(C)n1c(N2CCCN3CCCC3C2)n[nH]c1=S
InChIInChI=1S/C13H23N5S/c1-10(2)18-12(14-15-13(18)19)17-8-4-7-16-6-3-5-11(16)9-17/h10-11H,3-9H2,1-2H3,(H,15,19)
InChIKeyCQRRFDAZTOOGEW-UHFFFAOYSA-N
XLogP2.20
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 63150509
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CID 114196702
3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 64596846
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3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424254
3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 62369793
4-cyclopentyl-3-(3-methoxypiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 102965929
3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 61430477
4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55158404
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(N2CCCN3CCCC3C2)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is CQRRFDAZTOOGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-10(2)18-12(14-15-13(18)19)17-8-4-7-16-6-3-5-11(16)9-17/h10-11H,3-9H2,1-2H3,(H,15,19).
What are the key properties of 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?
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 has a molecular weight of 281.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 63150552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).