(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile

C12H14N4OS — CID 9466805

IUPAC(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
SMILESCCn1c(SC[C@@H](C)C#N)nnc1-c1ccco1
InChIInChI=1S/C12H14N4OS/c1-3-16-11(10-5-4-6-17-10)14-15-12(16)18-8-9(2)7-13/h4-6,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyPACPRCXQSAAXGL-VIFPVBQESA-N
MW262.34 g/mol
LogP2.81
Rot. Bonds5

About (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile

(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile (PubChem CID 9466805) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
PubChem CID9466805
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
SMILESCCn1c(SC[C@@H](C)C#N)nnc1-c1ccco1
InChIInChI=1S/C12H14N4OS/c1-3-16-11(10-5-4-6-17-10)14-15-12(16)18-8-9(2)7-13/h4-6,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyPACPRCXQSAAXGL-VIFPVBQESA-N
XLogP2.81
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile with MolForge

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Related Compounds

(2R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466806
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 154760904
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028321
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27929298
N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56584643
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738033

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile (CID 9466805) is (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile is CCn1c(SC[C@@H](C)C#N)nnc1-c1ccco1.
What is the InChIKey of (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The InChIKey is PACPRCXQSAAXGL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4OS/c1-3-16-11(10-5-4-6-17-10)14-15-12(16)18-8-9(2)7-13/h4-6,9H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile has a molecular weight of 262.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile is sourced from PubChem (CID 9466805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).