5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C12H17N5S2 — CID 82428026

IUPAC5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(N2CCCCCC2)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C12H17N5S2/c1-8-9(10-14-11(18)16-15-10)19-12(13-8)17-6-4-2-3-5-7-17/h2-7H2,1H3,(H2,14,15,16,18)
InChIKeyPKIVCSGORPXYQT-UHFFFAOYSA-N
MW295.44 g/mol
LogP3.28
Rot. Bonds2

About 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82428026) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82428026
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(N2CCCCCC2)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C12H17N5S2/c1-8-9(10-14-11(18)16-15-10)19-12(13-8)17-6-4-2-3-5-7-17/h2-7H2,1H3,(H2,14,15,16,18)
InChIKeyPKIVCSGORPXYQT-UHFFFAOYSA-N
XLogP3.28
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82427880
2-(azepan-1-yl)-5-bromo-4-methyl-1,3-thiazole
CID 83558280
5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82430974
(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanamine
CID 46785718
1-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 62752785
5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 56689227
2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)propan-2-amine
CID 82427864
5-(bromomethyl)-4-methyl-2-pyrrolidin-1-yl-1,3-thiazole
CID 82427860
5-methyl-2-piperidin-1-yl-1,3-thiazol-4-amine
CID 83108734
5-(4-tert-butyl-2-methyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82438256
N-[(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]ethanamine
CID 46785724
methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570330

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82428026) is 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1nc(N2CCCCCC2)sc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PKIVCSGORPXYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c1-8-9(10-14-11(18)16-15-10)19-12(13-8)17-6-4-2-3-5-7-17/h2-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 295.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82428026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).