3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile

C16H21N7O — CID 95764327

IUPAC3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nc(C)n(C[C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1
InChIInChI=1S/C16H21N7O/c1-10-11(2)19-20-16(15(10)7-17)22-5-6-24-14(8-22)9-23-13(4)18-12(3)21-23/h14H,5-6,8-9H2,1-4H3/t14-/m1/s1
InChIKeyHERHHTYGZAWNSI-CQSZACIVSA-N
MW327.39 g/mol
LogP1.08
Rot. Bonds3

About 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 95764327) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID95764327
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nc(C)n(C[C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1
InChIInChI=1S/C16H21N7O/c1-10-11(2)19-20-16(15(10)7-17)22-5-6-24-14(8-22)9-23-13(4)18-12(3)21-23/h14H,5-6,8-9H2,1-4H3/t14-/m1/s1
InChIKeyHERHHTYGZAWNSI-CQSZACIVSA-N
XLogP1.08
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(aminomethyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 114399299
3-[2-(hydroxymethyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 79839253
5,6-dimethyl-3-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]pyridazine-4-carbonitrile
CID 95281695
2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]pyridine-3-carbonitrile
CID 95764314
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-quinoxalin-2-ylmorpholine
CID 95764324
(2S)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholine
CID 95978918
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 98768792
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]morpholine
CID 95978930
3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole
CID 130493015
1-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]methyl]cyclohexan-1-ol
CID 95751147
3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 124729730
3-(3,4-dimethoxypyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
CID 103533404

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 95764327) is 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nc(C)n(C[C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1.
What is the InChIKey of 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is HERHHTYGZAWNSI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N7O/c1-10-11(2)19-20-16(15(10)7-17)22-5-6-24-14(8-22)9-23-13(4)18-12(3)21-23/h14H,5-6,8-9H2,1-4H3/t14-/m1/s1.
What are the key properties of 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 95764327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).