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

C12H18N6S2 — CID 82425346

IUPAC4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cnc(N3CCN(C)CC3)s2)n[nH]c1=S
InChIInChI=1S/C12H18N6S2/c1-3-18-10(14-15-11(18)19)9-8-13-12(20-9)17-6-4-16(2)5-7-17/h8H,3-7H2,1-2H3,(H,15,19)
InChIKeyBOCQCPUEKXCMLI-UHFFFAOYSA-N
MW310.45 g/mol
LogP1.84
Rot. Bonds3

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

4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 82425346) has the molecular formula C12H18N6S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID82425346
Molecular FormulaC12H18N6S2
Molecular Weight310.45 g/mol
Exact Mass310.10
IUPAC Name4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cnc(N3CCN(C)CC3)s2)n[nH]c1=S
InChIInChI=1S/C12H18N6S2/c1-3-18-10(14-15-11(18)19)9-8-13-12(20-9)17-6-4-16(2)5-7-17/h8H,3-7H2,1-2H3,(H,15,19)
InChIKeyBOCQCPUEKXCMLI-UHFFFAOYSA-N
XLogP1.84
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82425450
4-ethyl-3-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424953
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424692
4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 40585379
[3-butyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]imidazol-4-yl]methanol
CID 90054551
N-methyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1,3-thiazol-2-amine
CID 82425351
[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62754344
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
4-ethyl-3-(4-ethyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82428073
5-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 20664826
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82422652

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 82425346) is 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is CCn1c(-c2cnc(N3CCN(C)CC3)s2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BOCQCPUEKXCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S2/c1-3-18-10(14-15-11(18)19)9-8-13-12(20-9)17-6-4-16(2)5-7-17/h8H,3-7H2,1-2H3,(H,15,19).
What are the key properties of 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 310.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82425346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).