1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene

C38H46N6 — CID 157276917

IUPAC1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene
SMILESC#Cc1ccccc1.[N-]=[N+]=NCC12CC3CC(CC(C3)C1)C2.c1ccc(-c2cn(CC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIInChI=1S/C19H23N3.C11H17N3.C8H6/c1-2-4-17(5-3-1)18-12-22(21-20-18)13-19-9-14-6-15(10-19)8-16(7-14)11-19;12-14-13-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2-8-6-4-3-5-7-8/h1-5,12,14-16H,6-11,13H2;8-10H,1-7H2;1,3-7H
InChIKeyAZFGGWAYSBIBAF-UHFFFAOYSA-N
MW586.83 g/mol
LogP9.34
Rot. Bonds5

About 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene

1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene (PubChem CID 157276917) has the molecular formula C38H46N6 and a molecular weight of 586.83 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene
PubChem CID157276917
Molecular FormulaC38H46N6
Molecular Weight586.83 g/mol
Exact Mass586.38
IUPAC Name1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene
SMILESC#Cc1ccccc1.[N-]=[N+]=NCC12CC3CC(CC(C3)C1)C2.c1ccc(-c2cn(CC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIInChI=1S/C19H23N3.C11H17N3.C8H6/c1-2-4-17(5-3-1)18-12-22(21-20-18)13-19-9-14-6-15(10-19)8-16(7-14)11-19;12-14-13-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2-8-6-4-3-5-7-8/h1-5,12,14-16H,6-11,13H2;8-10H,1-7H2;1,3-7H
InChIKeyAZFGGWAYSBIBAF-UHFFFAOYSA-N
XLogP9.34
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-azidobicyclo[1.1.1]pentane;1-(1-bicyclo[1.1.1]pentanyl)-4-phenyltriazole;ethynylbenzene;tricyclo[1.1.1.01,3]pentane
CID 161359866
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole
CID 161164698
1-[2-(4-phenyltriazol-1-yl)ethyl]cyclopropan-1-ol
CID 166251756
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
1-(azetidin-3-ylmethyl)-4-phenyltriazole
CID 86262228
sodium;6-[[3-azidopropyl(dimethyl)silyl]oxy-dimethylsilyl]hexan-2-one;copper;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;6-[[dimethyl-[3-(4-phenyltriazol-1-yl)propyl]silyl]oxy-dimethylsilyl]hexan-2-one;ethynylbenzene;sulfuric acid;pentahydrate
CID 158593783
2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)
CID 158468486
azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid)
CID 161285910
3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol
CID 141219897
ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167659667

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene?
The IUPAC name of 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene (CID 157276917) is 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene.
What is the SMILES notation for 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene?
The canonical SMILES for 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene is C#Cc1ccccc1.[N-]=[N+]=NCC12CC3CC(CC(C3)C1)C2.c1ccc(-c2cn(CC34CC5CC(CC(C5)C3)C4)nn2)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene?
The InChIKey is AZFGGWAYSBIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3.C11H17N3.C8H6/c1-2-4-17(5-3-1)18-12-22(21-20-18)13-19-9-14-6-15(10-19)8-16(7-14)11-19;12-14-13-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2-8-6-4-3-5-7-8/h1-5,12,14-16H,6-11,13H2;8-10H,1-7H2;1,3-7H.
What are the key properties of 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene?
1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene has a molecular weight of 586.83 g/mol, XLogP of 9.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-4-phenyltriazole;1-(azidomethyl)adamantane;ethynylbenzene is sourced from PubChem (CID 157276917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).