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

C10H14N4S3 — CID 82426366

IUPAC5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(CSC(C)C)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H14N4S3/c1-5(2)16-4-7-11-6(3)8(17-7)9-12-10(15)14-13-9/h5H,4H2,1-3H3,(H2,12,13,14,15)
InChIKeyPOZWVCDLPDZDBM-UHFFFAOYSA-N
MW286.45 g/mol
LogP3.54
Rot. Bonds4

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

5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82426366) has the molecular formula C10H14N4S3 and a molecular weight of 286.45 g/mol. Its IUPAC name is 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82426366
Molecular FormulaC10H14N4S3
Molecular Weight286.45 g/mol
Exact Mass286.04
IUPAC Name5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(CSC(C)C)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H14N4S3/c1-5(2)16-4-7-11-6(3)8(17-7)9-12-10(15)14-13-9/h5H,4H2,1-3H3,(H2,12,13,14,15)
InChIKeyPOZWVCDLPDZDBM-UHFFFAOYSA-N
XLogP3.54
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.45
LogP ≤ 53.54
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-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435185
5-[2-[2-(dimethylamino)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435383
2-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82426364
5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82436944
5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425941
5-[4-(methoxymethyl)-2-propyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82440161
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
5-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435902
5-(4-tert-butyl-2-methyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82438256
2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 65133539
4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82425550
4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
CID 82440690

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82426366) is 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1nc(CSC(C)C)sc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is POZWVCDLPDZDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S3/c1-5(2)16-4-7-11-6(3)8(17-7)9-12-10(15)14-13-9/h5H,4H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 286.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82426366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).