4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

C18H18N6O — CID 154794995

IUPAC4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2=CCN(C(=O)c3nc4n(n3)CCCN4)CC2)cc1
InChIInChI=1S/C18H18N6O/c19-12-13-2-4-14(5-3-13)15-6-10-23(11-7-15)17(25)16-21-18-20-8-1-9-24(18)22-16/h2-6H,1,7-11H2,(H,20,21,22)
InChIKeyOJYSDWWQZCXSDR-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.89
Rot. Bonds2

About 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (PubChem CID 154794995) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
PubChem CID154794995
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2=CCN(C(=O)c3nc4n(n3)CCCN4)CC2)cc1
InChIInChI=1S/C18H18N6O/c19-12-13-2-4-14(5-3-13)15-6-10-23(11-7-15)17(25)16-21-18-20-8-1-9-24(18)22-16/h2-6H,1,7-11H2,(H,20,21,22)
InChIKeyOJYSDWWQZCXSDR-UHFFFAOYSA-N
XLogP1.89
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (CID 154794995) is 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is N#Cc1ccc(C2=CCN(C(=O)c3nc4n(n3)CCCN4)CC2)cc1.
What is the InChIKey of 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The InChIKey is OJYSDWWQZCXSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c19-12-13-2-4-14(5-3-13)15-6-10-23(11-7-15)17(25)16-21-18-20-8-1-9-24(18)22-16/h2-6H,1,7-11H2,(H,20,21,22).
What are the key properties of 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is sourced from PubChem (CID 154794995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).