N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine

C31H30N6O2 — CID 150932980

IUPACN-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine
SMILESCCCCCC(Nc1nnncc1CCc1ccccc1)(c1nc2ccccc2o1)c1nc2ccccc2o1
InChIInChI=1S/C31H30N6O2/c1-2-3-11-20-31(29-33-24-14-7-9-16-26(24)38-29,30-34-25-15-8-10-17-27(25)39-30)35-28-23(21-32-37-36-28)19-18-22-12-5-4-6-13-22/h4-10,12-17,21H,2-3,11,18-20H2,1H3,(H,32,35,36)
InChIKeyLGKNUGZOLWTVNO-UHFFFAOYSA-N
MW518.62 g/mol
LogP6.88
Rot. Bonds11

About N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine

N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine (PubChem CID 150932980) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine.

Molecular Properties

Compound NameN-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine
PubChem CID150932980
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC NameN-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine
SMILESCCCCCC(Nc1nnncc1CCc1ccccc1)(c1nc2ccccc2o1)c1nc2ccccc2o1
InChIInChI=1S/C31H30N6O2/c1-2-3-11-20-31(29-33-24-14-7-9-16-26(24)38-29,30-34-25-15-8-10-17-27(25)39-30)35-28-23(21-32-37-36-28)19-18-22-12-5-4-6-13-22/h4-10,12-17,21H,2-3,11,18-20H2,1H3,(H,32,35,36)
InChIKeyLGKNUGZOLWTVNO-UHFFFAOYSA-N
XLogP6.88
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53311694
5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 162663166
N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162373
US10138229, Example 27
CID 73053204
(E)-N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69209257
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69209266
6-(4-methoxy-1,3-benzoxazol-2-yl)-N-(1-methylpyrazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 138557429
US12195469, Example 25
CID 146636630
lambda-[Ir(5-(N-phenylamino)-3-(pyridin-2-yl)-1H-pyrazole)(2-(3',5'-dihexyl-[1,1'-biphenyl]-2-yl)benzo[d]oxazole)2]
CID 86278091
3-(benzo[d]oxazol-2-yl)-N-benzyl-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-amine tetrahydrochloride
CID 49798454
1-(1,3-Benzoxazol-2-YL)-3-methyl-4-(pyridin-3-YL)-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135964962
N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]benzamide
CID 9970024

Frequently Asked Questions

What is the IUPAC name of N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine?
The IUPAC name of N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine (CID 150932980) is N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine.
What is the SMILES notation for N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine?
The canonical SMILES for N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine is CCCCCC(Nc1nnncc1CCc1ccccc1)(c1nc2ccccc2o1)c1nc2ccccc2o1.
What is the InChIKey of N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine?
The InChIKey is LGKNUGZOLWTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-2-3-11-20-31(29-33-24-14-7-9-16-26(24)38-29,30-34-25-15-8-10-17-27(25)39-30)35-28-23(21-32-37-36-28)19-18-22-12-5-4-6-13-22/h4-10,12-17,21H,2-3,11,18-20H2,1H3,(H,32,35,36).
What are the key properties of N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine?
N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine has a molecular weight of 518.62 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-5-(2-phenylethyl)triazin-4-amine is sourced from PubChem (CID 150932980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).