2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile

C13H14N4O2S — CID 125420604

IUPAC2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CSc2cn[nH]n2)cc1
InChIInChI=1S/C13H14N4O2S/c14-6-5-10-1-3-12(4-2-10)19-8-11(18)9-20-13-7-15-17-16-13/h1-4,7,11,18H,5,8-9H2,(H,15,16,17)/t11-/m1/s1
InChIKeyVVZXULJVYSQGFW-LLVKDONJSA-N
MW290.35 g/mol
LogP1.40
Rot. Bonds7

About 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile

2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile (PubChem CID 125420604) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile
PubChem CID125420604
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CSc2cn[nH]n2)cc1
InChIInChI=1S/C13H14N4O2S/c14-6-5-10-1-3-12(4-2-10)19-8-11(18)9-20-13-7-15-17-16-13/h1-4,7,11,18H,5,8-9H2,(H,15,16,17)/t11-/m1/s1
InChIKeyVVZXULJVYSQGFW-LLVKDONJSA-N
XLogP1.40
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 110887805
2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile
CID 40661638
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
CID 60730786
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 45355976
2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
CID 55382085
2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile
CID 167961672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile (CID 125420604) is 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile is N#CCc1ccc(OC[C@@H](O)CSc2cn[nH]n2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile?
The InChIKey is VVZXULJVYSQGFW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-6-5-10-1-3-12(4-2-10)19-8-11(18)9-20-13-7-15-17-16-13/h1-4,7,11,18H,5,8-9H2,(H,15,16,17)/t11-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile?
2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile has a molecular weight of 290.35 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile is sourced from PubChem (CID 125420604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).