4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C14H18N4OS — CID 47096178

IUPAC4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESC=CCn1c(SCc2c(C)noc2C)nnc1C1CC1
InChIInChI=1S/C14H18N4OS/c1-4-7-18-13(11-5-6-11)15-16-14(18)20-8-12-9(2)17-19-10(12)3/h4,11H,1,5-8H2,2-3H3
InChIKeyUQJYCWJXFJEDNH-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.24
Rot. Bonds6

About 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 47096178) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID47096178
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESC=CCn1c(SCc2c(C)noc2C)nnc1C1CC1
InChIInChI=1S/C14H18N4OS/c1-4-7-18-13(11-5-6-11)15-16-14(18)20-8-12-9(2)17-19-10(12)3/h4,11H,1,5-8H2,2-3H3
InChIKeyUQJYCWJXFJEDNH-UHFFFAOYSA-N
XLogP3.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

3-cyclohexyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4842107
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one
CID 51980926
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975896
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 78764327
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47022285
2,5-dimethyl-4-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154905834
[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313190

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 47096178) is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is C=CCn1c(SCc2c(C)noc2C)nnc1C1CC1.
What is the InChIKey of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UQJYCWJXFJEDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-4-7-18-13(11-5-6-11)15-16-14(18)20-8-12-9(2)17-19-10(12)3/h4,11H,1,5-8H2,2-3H3.
What are the key properties of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 290.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 47096178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).