3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione

C11H14N4OS — CID 114180668

IUPAC3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(Cn2c(C3CC3)n[nH]c2=S)oc1C
InChIInChI=1S/C11H14N4OS/c1-6-7(2)16-9(12-6)5-15-10(8-3-4-8)13-14-11(15)17/h8H,3-5H2,1-2H3,(H,14,17)
InChIKeySHUSTXLPPUAXMW-UHFFFAOYSA-N
MW250.33 g/mol
LogP2.47
Rot. Bonds3

About 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 114180668) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID114180668
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(Cn2c(C3CC3)n[nH]c2=S)oc1C
InChIInChI=1S/C11H14N4OS/c1-6-7(2)16-9(12-6)5-15-10(8-3-4-8)13-14-11(15)17/h8H,3-5H2,1-2H3,(H,14,17)
InChIKeySHUSTXLPPUAXMW-UHFFFAOYSA-N
XLogP2.47
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 114180668) is 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1nc(Cn2c(C3CC3)n[nH]c2=S)oc1C.
What is the InChIKey of 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SHUSTXLPPUAXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-6-7(2)16-9(12-6)5-15-10(8-3-4-8)13-14-11(15)17/h8H,3-5H2,1-2H3,(H,14,17).
What are the key properties of 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114180668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).