(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C13H21N5OS — CID 9319603

IUPAC(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C)Cn1c(S[C@H](C)C#N)nnc1N1CCOCC1
InChIInChI=1S/C13H21N5OS/c1-10(2)9-18-12(17-4-6-19-7-5-17)15-16-13(18)20-11(3)8-14/h10-11H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyKIUIXGXKYSQIIE-LLVKDONJSA-N
MW295.41 g/mol
LogP1.77
Rot. Bonds5

About (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 9319603) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID9319603
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C)Cn1c(S[C@H](C)C#N)nnc1N1CCOCC1
InChIInChI=1S/C13H21N5OS/c1-10(2)9-18-12(17-4-6-19-7-5-17)15-16-13(18)20-11(3)8-14/h10-11H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyKIUIXGXKYSQIIE-LLVKDONJSA-N
XLogP1.77
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 9378605
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51923778
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51923777
3-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35625641
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
1-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55392848
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9378892
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134
4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 112795301
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43032173
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 9319603) is (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C)Cn1c(S[C@H](C)C#N)nnc1N1CCOCC1.
What is the InChIKey of (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is KIUIXGXKYSQIIE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-10(2)9-18-12(17-4-6-19-7-5-17)15-16-13(18)20-11(3)8-14/h10-11H,4-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 295.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 9319603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).