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

C12H17N5S2 — CID 82515566

IUPAC5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC1CCCCN1Cc1nc(-c2nc(=S)[nH][nH]2)cs1
InChIInChI=1S/C12H17N5S2/c1-8-4-2-3-5-17(8)6-10-13-9(7-19-10)11-14-12(18)16-15-11/h7-8H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyQDFSDOKOJBFMQN-UHFFFAOYSA-N
MW295.44 g/mol
LogP2.97
Rot. Bonds3

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

5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82515566) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82515566
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC1CCCCN1Cc1nc(-c2nc(=S)[nH][nH]2)cs1
InChIInChI=1S/C12H17N5S2/c1-8-4-2-3-5-17(8)6-10-13-9(7-19-10)11-14-12(18)16-15-11/h7-8H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyQDFSDOKOJBFMQN-UHFFFAOYSA-N
XLogP2.97
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82515566) is 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is CC1CCCCN1Cc1nc(-c2nc(=S)[nH][nH]2)cs1.
What is the InChIKey of 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QDFSDOKOJBFMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c1-8-4-2-3-5-17(8)6-10-13-9(7-19-10)11-14-12(18)16-15-11/h7-8H,2-6H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 295.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82515566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).