N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine

C27H31N5 — CID 169452378

IUPACN-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(-c3ccccn3)nc2NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H31N5/c1-17-6-8-22(9-7-17)24-26(30-25(32-31-24)23-5-3-4-10-28-23)29-18(2)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,18-21H,11-16H2,1-2H3,(H,29,30,32)
InChIKeyDNWWBYCZFNQOPC-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.93
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine

N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine (PubChem CID 169452378) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine
PubChem CID169452378
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC NameN-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(-c3ccccn3)nc2NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H31N5/c1-17-6-8-22(9-7-17)24-26(30-25(32-31-24)23-5-3-4-10-28-23)29-18(2)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,18-21H,11-16H2,1-2H3,(H,29,30,32)
InChIKeyDNWWBYCZFNQOPC-UHFFFAOYSA-N
XLogP5.93
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine with MolForge

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-methylpyrimidin-4-amine
CID 63535938
N-[1-(1-adamantyl)ethyl]-2-chloropyridin-3-amine
CID 43690050
N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
CID 122393679
5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118842
5-chloro-6-phenyl-3-pyridin-2-yl-1,2,4-triazine
CID 14642993
N-(3,4-difluorophenyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 146048292
5-methoxy-6-phenyl-3-pyridin-2-yl-1,2,4-triazine
CID 6405145
N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine
CID 81037312
N-[1-(1-adamantyl)ethyl]-5-bromo-3-methylpyridin-2-amine
CID 79713637
6-phenyl-3-pyridin-2-yl-N-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-amine
CID 146048319
[6-(4-methylphenyl)-3-phenyl-1,2,4-triazin-5-yl]hydrazine
CID 6405039
2-(4-methylphenyl)pyridine;silver
CID 121395993

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine (CID 169452378) is N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine is Cc1ccc(-c2nnc(-c3ccccn3)nc2NC(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine?
The InChIKey is DNWWBYCZFNQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-17-6-8-22(9-7-17)24-26(30-25(32-31-24)23-5-3-4-10-28-23)29-18(2)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,18-21H,11-16H2,1-2H3,(H,29,30,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine?
N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine has a molecular weight of 425.58 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine is sourced from PubChem (CID 169452378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).