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

C12H17N5S2 — CID 82425140

IUPAC5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(CN3CCCCCC3)s2)[nH][nH]1
InChIInChI=1S/C12H17N5S2/c18-12-14-11(15-16-12)9-7-13-10(19-9)8-17-5-3-1-2-4-6-17/h7H,1-6,8H2,(H2,14,15,16,18)
InChIKeyVXDOEJQFJAOWTN-UHFFFAOYSA-N
MW295.44 g/mol
LogP2.97
Rot. Bonds3

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

5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82425140) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82425140
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnc(CN3CCCCCC3)s2)[nH][nH]1
InChIInChI=1S/C12H17N5S2/c18-12-14-11(15-16-12)9-7-13-10(19-9)8-17-5-3-1-2-4-6-17/h7H,1-6,8H2,(H2,14,15,16,18)
InChIKeyVXDOEJQFJAOWTN-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-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82425140) is 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cnc(CN3CCCCCC3)s2)[nH][nH]1.
What is the InChIKey of 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is VXDOEJQFJAOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c18-12-14-11(15-16-12)9-7-13-10(19-9)8-17-5-3-1-2-4-6-17/h7H,1-6,8H2,(H2,14,15,16,18).
What are the key properties of 5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(azepan-1-ylmethyl)-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 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-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82425140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).