2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile

C18H17N7O — CID 6619941

IUPAC2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile
SMILESCc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1
InChIInChI=1S/C18H17N7O/c1-12-11-13(2)24(21-12)9-7-16-20-17-14-5-3-4-6-15(14)23(10-8-19)18(26)25(17)22-16/h3-6,11H,7,9-10H2,1-2H3
InChIKeyHXOBRBRGPWXYJQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.62
Rot. Bonds4

About 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile

2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile (PubChem CID 6619941) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile
PubChem CID6619941
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile
SMILESCc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1
InChIInChI=1S/C18H17N7O/c1-12-11-13(2)24(21-12)9-7-16-20-17-14-5-3-4-6-15(14)23(10-8-19)18(26)25(17)22-16/h3-6,11H,7,9-10H2,1-2H3
InChIKeyHXOBRBRGPWXYJQ-UHFFFAOYSA-N
XLogP1.62
TPSA93.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile (CID 6619941) is 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile is Cc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1.
What is the InChIKey of 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile?
The InChIKey is HXOBRBRGPWXYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-12-11-13(2)24(21-12)9-7-16-20-17-14-5-3-4-6-15(14)23(10-8-19)18(26)25(17)22-16/h3-6,11H,7,9-10H2,1-2H3.
What are the key properties of 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile?
2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile has a molecular weight of 347.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetonitrile is sourced from PubChem (CID 6619941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).