4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile

C20H22N4 — CID 57292804

IUPAC4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ncn[nH]2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22N4/c21-11-13-1-3-17(4-2-13)18(19-22-12-23-24-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,12,14-16,18H,5-10H2,(H,22,23,24)
InChIKeyDKWQERJXDFFZJW-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.02
Rot. Bonds3

About 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile

4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (PubChem CID 57292804) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
PubChem CID57292804
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ncn[nH]2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22N4/c21-11-13-1-3-17(4-2-13)18(19-22-12-23-24-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,12,14-16,18H,5-10H2,(H,22,23,24)
InChIKeyDKWQERJXDFFZJW-UHFFFAOYSA-N
XLogP4.02
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (CID 57292804) is 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ncn[nH]2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The InChIKey is DKWQERJXDFFZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c21-11-13-1-3-17(4-2-13)18(19-22-12-23-24-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,12,14-16,18H,5-10H2,(H,22,23,24).
What are the key properties of 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile has a molecular weight of 318.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 57292804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).