ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile

C14H20N4 — CID 153355662

IUPACethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile
SMILESCC.CC.N#Cc1cn(Cc2cccnc2)cn1
InChIInChI=1S/C10H8N4.2C2H6/c11-4-10-7-14(8-13-10)6-9-2-1-3-12-5-9;2*1-2/h1-3,5,7-8H,6H2;2*1-2H3
InChIKeyCMWSYPCJNHFIDU-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.25
Rot. Bonds2

About ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile

ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile (PubChem CID 153355662) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Nameethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile
PubChem CID153355662
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Nameethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile
SMILESCC.CC.N#Cc1cn(Cc2cccnc2)cn1
InChIInChI=1S/C10H8N4.2C2H6/c11-4-10-7-14(8-13-10)6-9-2-1-3-12-5-9;2*1-2/h1-3,5,7-8H,6H2;2*1-2H3
InChIKeyCMWSYPCJNHFIDU-UHFFFAOYSA-N
XLogP3.25
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile?
The IUPAC name of ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile (CID 153355662) is ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile.
What is the SMILES notation for ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile?
The canonical SMILES for ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile is CC.CC.N#Cc1cn(Cc2cccnc2)cn1.
What is the InChIKey of ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile?
The InChIKey is CMWSYPCJNHFIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4.2C2H6/c11-4-10-7-14(8-13-10)6-9-2-1-3-12-5-9;2*1-2/h1-3,5,7-8H,6H2;2*1-2H3.
What are the key properties of ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile?
ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 153355662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).