(2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile

C14H19N5S — CID 94181955

IUPAC(2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCCCCc1c(C)nc2nc(S[C@H](C)C#N)nn2c1C
InChIInChI=1S/C14H19N5S/c1-5-6-7-12-10(3)16-13-17-14(20-9(2)8-15)18-19(13)11(12)4/h9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyPUQMVFYRXOZNOT-SECBINFHSA-N
MW289.41 g/mol
LogP3.09
Rot. Bonds5

About (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile

(2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile (PubChem CID 94181955) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile
PubChem CID94181955
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name(2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCCCCc1c(C)nc2nc(S[C@H](C)C#N)nn2c1C
InChIInChI=1S/C14H19N5S/c1-5-6-7-12-10(3)16-13-17-14(20-9(2)8-15)18-19(13)11(12)4/h9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyPUQMVFYRXOZNOT-SECBINFHSA-N
XLogP3.09
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile (CID 94181955) is (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile is CCCCc1c(C)nc2nc(S[C@H](C)C#N)nn2c1C.
What is the InChIKey of (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile?
The InChIKey is PUQMVFYRXOZNOT-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N5S/c1-5-6-7-12-10(3)16-13-17-14(20-9(2)8-15)18-19(13)11(12)4/h9H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile?
(2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile has a molecular weight of 289.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 94181955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).