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

C12H18N6S2 — CID 82425053

IUPAC5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCN1CCN(CCc2ncc(-c3nc(=S)[nH][nH]3)s2)CC1
InChIInChI=1S/C12H18N6S2/c1-17-4-6-18(7-5-17)3-2-10-13-8-9(20-10)11-14-12(19)16-15-11/h8H,2-7H2,1H3,(H2,14,15,16,19)
InChIKeyVRAKLZGKRPCEDL-UHFFFAOYSA-N
MW310.45 g/mol
LogP1.38
Rot. Bonds4

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

5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82425053) has the molecular formula C12H18N6S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82425053
Molecular FormulaC12H18N6S2
Molecular Weight310.45 g/mol
Exact Mass310.10
IUPAC Name5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCN1CCN(CCc2ncc(-c3nc(=S)[nH][nH]3)s2)CC1
InChIInChI=1S/C12H18N6S2/c1-17-4-6-18(7-5-17)3-2-10-13-8-9(20-10)11-14-12(19)16-15-11/h8H,2-7H2,1H3,(H2,14,15,16,19)
InChIKeyVRAKLZGKRPCEDL-UHFFFAOYSA-N
XLogP1.38
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82425053) is 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is CN1CCN(CCc2ncc(-c3nc(=S)[nH][nH]3)s2)CC1.
What is the InChIKey of 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is VRAKLZGKRPCEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S2/c1-17-4-6-18(7-5-17)3-2-10-13-8-9(20-10)11-14-12(19)16-15-11/h8H,2-7H2,1H3,(H2,14,15,16,19).
What are the key properties of 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 310.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82425053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).