N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline

C30H36N6 — CID 122393679

IUPACN-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
SMILESCC(C)CCNc1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(NCCC(C)C)cc2)cc1
InChIInChI=1S/C30H36N6/c1-21(2)16-19-31-25-12-8-23(9-13-25)28-29(35-36-30(34-28)27-7-5-6-18-33-27)24-10-14-26(15-11-24)32-20-17-22(3)4/h5-15,18,21-22,31-32H,16-17,19-20H2,1-4H3
InChIKeyBYEBPPBOMCYFOJ-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.18
Rot. Bonds11

About N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline

N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline (PubChem CID 122393679) has the molecular formula C30H36N6 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
PubChem CID122393679
Molecular FormulaC30H36N6
Molecular Weight480.66 g/mol
Exact Mass480.30
IUPAC NameN-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
SMILESCC(C)CCNc1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(NCCC(C)C)cc2)cc1
InChIInChI=1S/C30H36N6/c1-21(2)16-19-31-25-12-8-23(9-13-25)28-29(35-36-30(34-28)27-7-5-6-18-33-27)24-10-14-26(15-11-24)32-20-17-22(3)4/h5-15,18,21-22,31-32H,16-17,19-20H2,1-4H3
InChIKeyBYEBPPBOMCYFOJ-UHFFFAOYSA-N
XLogP7.18
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline with MolForge

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Related Compounds

N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
CID 122393685
N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride
CID 110172996
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
5-methoxy-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118823
N-[1-(1-adamantyl)ethyl]-6-(4-methylphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 169452378
tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
CID 44630128
5-(3-methylbutyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 154530032
5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118842
2-N,2-N-dimethyl-5-N-(3-methylbutyl)pyridine-2,5-diamine
CID 43690493
N-(2-methylpropyl)-3-pyridin-2-yl-1,2,4-thiadiazol-5-amine
CID 65268791

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
The IUPAC name of N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline (CID 122393679) is N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline.
What is the SMILES notation for N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
The canonical SMILES for N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline is CC(C)CCNc1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(NCCC(C)C)cc2)cc1.
What is the InChIKey of N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
The InChIKey is BYEBPPBOMCYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6/c1-21(2)16-19-31-25-12-8-23(9-13-25)28-29(35-36-30(34-28)27-7-5-6-18-33-27)24-10-14-26(15-11-24)32-20-17-22(3)4/h5-15,18,21-22,31-32H,16-17,19-20H2,1-4H3.
What are the key properties of N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline has a molecular weight of 480.66 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline is sourced from PubChem (CID 122393679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).