3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole

C13H12N4O2S — CID 18144180

IUPAC3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole
SMILESc1coc(-c2cc(CSc3n[nH]c(C4CC4)n3)no2)c1
InChIInChI=1S/C13H12N4O2S/c1-2-10(18-5-1)11-6-9(17-19-11)7-20-13-14-12(15-16-13)8-3-4-8/h1-2,5-6,8H,3-4,7H2,(H,14,15,16)
InChIKeyINAIGGIIRGLUGG-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.22
Rot. Bonds5

About 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole

3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole (PubChem CID 18144180) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole
PubChem CID18144180
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole
SMILESc1coc(-c2cc(CSc3n[nH]c(C4CC4)n3)no2)c1
InChIInChI=1S/C13H12N4O2S/c1-2-10(18-5-1)11-6-9(17-19-11)7-20-13-14-12(15-16-13)8-3-4-8/h1-2,5-6,8H,3-4,7H2,(H,14,15,16)
InChIKeyINAIGGIIRGLUGG-UHFFFAOYSA-N
XLogP3.22
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole with MolForge

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Related Compounds

4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]phenol
CID 47298267
[5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630282
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 18144154
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166650
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine
CID 7060533
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39073389
3-(benzylsulfanylmethyl)-5-(furan-2-yl)-1,2-oxazole
CID 112808354
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 18144165
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CID 53398902
5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 18145325
4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
CID 79148078
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 9404976

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole?
The IUPAC name of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole (CID 18144180) is 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole is c1coc(-c2cc(CSc3n[nH]c(C4CC4)n3)no2)c1.
What is the InChIKey of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole?
The InChIKey is INAIGGIIRGLUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-10(18-5-1)11-6-9(17-19-11)7-20-13-14-12(15-16-13)8-3-4-8/h1-2,5-6,8H,3-4,7H2,(H,14,15,16).
What are the key properties of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole?
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole has a molecular weight of 288.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole is sourced from PubChem (CID 18144180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).