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

C20H22N4O — CID 54101939

IUPAC4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ncn[nH]2)C2(O)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H22N4O/c21-10-12-1-3-15(4-2-12)18(19-22-11-23-24-19)20(25)16-6-13-5-14(8-16)9-17(20)7-13/h1-4,11,13-14,16-18,25H,5-9H2,(H,22,23,24)
InChIKeyNBCFOVTYJSXVFT-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.00
Rot. Bonds3

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

4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (PubChem CID 54101939) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
PubChem CID54101939
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ncn[nH]2)C2(O)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H22N4O/c21-10-12-1-3-15(4-2-12)18(19-22-11-23-24-19)20(25)16-6-13-5-14(8-16)9-17(20)7-13/h1-4,11,13-14,16-18,25H,5-9H2,(H,22,23,24)
InChIKeyNBCFOVTYJSXVFT-UHFFFAOYSA-N
XLogP3.00
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
CID 57292804
2-(4-cyanophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725950
2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
CID 24945239
4-[1-(1H-1,2,4-triazol-5-yl)cyclopentyl]benzonitrile
CID 19003592
4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
CID 19043021
4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
CID 43289942
4-[2-(dicyclopropylmethylamino)-1-hydroxyethyl]benzonitrile
CID 61479682
2-(1-adamantyl)-N'-[2-(4-cyanophenoxy)acetyl]acetohydrazide
CID 7917946
3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 114168086
2-(4-cyanophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884862
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (CID 54101939) is 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ncn[nH]2)C2(O)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The InChIKey is NBCFOVTYJSXVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-10-12-1-3-15(4-2-12)18(19-22-11-23-24-19)20(25)16-6-13-5-14(8-16)9-17(20)7-13/h1-4,11,13-14,16-18,25H,5-9H2,(H,22,23,24).
What are the key properties of 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile has a molecular weight of 334.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 54101939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).