4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

C18H18N6 — CID 134328374

IUPAC4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESCC1(C)CCN(c2cc(-c3ccc(C#N)cc3)n3ncnc3n2)C1
InChIInChI=1S/C18H18N6/c1-18(2)7-8-23(11-18)16-9-15(24-17(22-16)20-12-21-24)14-5-3-13(10-19)4-6-14/h3-6,9,12H,7-8,11H2,1-2H3
InChIKeyHAQRHQMXCWYWPC-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.90
Rot. Bonds2

About 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 134328374) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID134328374
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESCC1(C)CCN(c2cc(-c3ccc(C#N)cc3)n3ncnc3n2)C1
InChIInChI=1S/C18H18N6/c1-18(2)7-8-23(11-18)16-9-15(24-17(22-16)20-12-21-24)14-5-3-13(10-19)4-6-14/h3-6,9,12H,7-8,11H2,1-2H3
InChIKeyHAQRHQMXCWYWPC-UHFFFAOYSA-N
XLogP2.90
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile with MolForge

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Related Compounds

4-(7-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
CID 134336158
N-[5-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetamide
CID 122540630
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
6-(3,3-dimethylpyrrolidin-1-yl)-2-methylpyrimidin-4-amine
CID 80855443
2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine
CID 80951390
4-[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyridine-2-carbonitrile
CID 178156438
5-(4-cyanophenyl)-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
CID 122540294
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-phenylpiperidine-4-carbonitrile
CID 155975549
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
2-(5-azaspiro[2.5]octan-5-yl)quinoline-6-carbonitrile
CID 133480851
(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 166323517
2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 146369759

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 134328374) is 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is CC1(C)CCN(c2cc(-c3ccc(C#N)cc3)n3ncnc3n2)C1.
What is the InChIKey of 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is HAQRHQMXCWYWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-18(2)7-8-23(11-18)16-9-15(24-17(22-16)20-12-21-24)14-5-3-13(10-19)4-6-14/h3-6,9,12H,7-8,11H2,1-2H3.
What are the key properties of 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 134328374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).