4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H15N5OS — CID 106419304

IUPAC4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nc(CCn2c(C(C)C)n[nH]c2=S)no1
InChIInChI=1S/C10H15N5OS/c1-6(2)9-12-13-10(17)15(9)5-4-8-11-7(3)16-14-8/h6H,4-5H2,1-3H3,(H,13,17)
InChIKeyRJIGUHRHZGMCCV-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.00
Rot. Bonds4

About 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 106419304) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID106419304
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nc(CCn2c(C(C)C)n[nH]c2=S)no1
InChIInChI=1S/C10H15N5OS/c1-6(2)9-12-13-10(17)15(9)5-4-8-11-7(3)16-14-8/h6H,4-5H2,1-3H3,(H,13,17)
InChIKeyRJIGUHRHZGMCCV-UHFFFAOYSA-N
XLogP2.00
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
CID 106420700
6-hydroxy-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 106422345
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106420110
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 102558596
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 106419304) is 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1nc(CCn2c(C(C)C)n[nH]c2=S)no1.
What is the InChIKey of 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RJIGUHRHZGMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-6(2)9-12-13-10(17)15(9)5-4-8-11-7(3)16-14-8/h6H,4-5H2,1-3H3,(H,13,17).
What are the key properties of 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 253.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).