(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C16H14N4OS — CID 2531863

IUPAC(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](C#N)Sc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C16H14N4OS/c1-12(10-17)22-16-19-18-15(13-6-3-2-4-7-13)20(16)11-14-8-5-9-21-14/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyNUFZXWWLAJVLGF-GFCCVEGCSA-N
MW310.38 g/mol
LogP3.59
Rot. Bonds5

About (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 2531863) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID2531863
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](C#N)Sc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C16H14N4OS/c1-12(10-17)22-16-19-18-15(13-6-3-2-4-7-13)20(16)11-14-8-5-9-21-14/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyNUFZXWWLAJVLGF-GFCCVEGCSA-N
XLogP3.59
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile with MolForge

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Related Compounds

(2R)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7549290
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7988866
3-[4-(furan-2-ylmethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78764591
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580602
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41142934
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 3271054
(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 124848532

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 2531863) is (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is C[C@H](C#N)Sc1nnc(-c2ccccc2)n1Cc1ccco1.
What is the InChIKey of (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is NUFZXWWLAJVLGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-12(10-17)22-16-19-18-15(13-6-3-2-4-7-13)20(16)11-14-8-5-9-21-14/h2-9,12H,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 310.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 2531863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).