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

C15H25N5S — CID 63150509

IUPAC3-(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
SMILESS=c1[nH]nc(N2CCCN3CCCC3C2)n1C1CCCC1
InChIInChI=1S/C15H25N5S/c21-15-17-16-14(20(15)12-5-1-2-6-12)19-10-4-9-18-8-3-7-13(18)11-19/h12-13H,1-11H2,(H,17,21)
InChIKeyJCHWQJRGHGZGAV-UHFFFAOYSA-N
MW307.47 g/mol
LogP2.73
Rot. Bonds2

About 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

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 (PubChem CID 63150509) has the molecular formula C15H25N5S and a molecular weight of 307.47 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-cyclopentyl-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-cyclopentyl-1H-1,2,4-triazole-5-thione
PubChem CID63150509
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC Name3-(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
SMILESS=c1[nH]nc(N2CCCN3CCCC3C2)n1C1CCCC1
InChIInChI=1S/C15H25N5S/c21-15-17-16-14(20(15)12-5-1-2-6-12)19-10-4-9-18-8-3-7-13(18)11-19/h12-13H,1-11H2,(H,17,21)
InChIKeyJCHWQJRGHGZGAV-UHFFFAOYSA-N
XLogP2.73
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 52.73
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-cyclopentyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

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CID 63150552
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4-cyclopentyl-3-[4-(dimethylamino)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
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4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63633608
4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione
CID 62776225
4-cyclopentyl-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 81475363
4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 62131588
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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-cyclopentyl-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-cyclopentyl-1H-1,2,4-triazole-5-thione (CID 63150509) is 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.
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-cyclopentyl-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-cyclopentyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCCN3CCCC3C2)n1C1CCCC1.
What is the InChIKey of 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?
The InChIKey is JCHWQJRGHGZGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S/c21-15-17-16-14(20(15)12-5-1-2-6-12)19-10-4-9-18-8-3-7-13(18)11-19/h12-13H,1-11H2,(H,17,21).
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-cyclopentyl-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-cyclopentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 307.47 g/mol, XLogP of 2.73, 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-cyclopentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63150509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).