(5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C15H16N6O3 — CID 135914046

IUPAC(5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc([C@@H]2Nc3ncnn3C(N)=C2C#N)c(OC)c1OC
InChIInChI=1S/C15H16N6O3/c1-22-10-5-4-8(12(23-2)13(10)24-3)11-9(6-16)14(17)21-15(20-11)18-7-19-21/h4-5,7,11H,17H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyFLTNSIMREDORGM-NSHDSACASA-N
MW328.33 g/mol
LogP1.12
Rot. Bonds4

About (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

(5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 135914046) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID135914046
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc([C@@H]2Nc3ncnn3C(N)=C2C#N)c(OC)c1OC
InChIInChI=1S/C15H16N6O3/c1-22-10-5-4-8(12(23-2)13(10)24-3)11-9(6-16)14(17)21-15(20-11)18-7-19-21/h4-5,7,11H,17H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyFLTNSIMREDORGM-NSHDSACASA-N
XLogP1.12
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 135914046) is (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is COc1ccc([C@@H]2Nc3ncnn3C(N)=C2C#N)c(OC)c1OC.
What is the InChIKey of (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is FLTNSIMREDORGM-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N6O3/c1-22-10-5-4-8(12(23-2)13(10)24-3)11-9(6-16)14(17)21-15(20-11)18-7-19-21/h4-5,7,11H,17H2,1-3H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135914046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).