5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine

C31H30N6O2 — CID 151061545

IUPAC5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine
SMILESCCCCCC(c1nc2ccccc2o1)(c1nc2ccccc2o1)c1c(N)nnnc1CCc1ccccc1
InChIInChI=1S/C31H30N6O2/c1-2-3-11-20-31(29-33-22-14-7-9-16-25(22)38-29,30-34-23-15-8-10-17-26(23)39-30)27-24(35-37-36-28(27)32)19-18-21-12-5-4-6-13-21/h4-10,12-17H,2-3,11,18-20H2,1H3,(H2,32,35,36)
InChIKeyMGGRWEVRQKPWFD-UHFFFAOYSA-N
MW518.62 g/mol
LogP6.44
Rot. Bonds10

About 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine

5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine (PubChem CID 151061545) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine.

Molecular Properties

Compound Name5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine
PubChem CID151061545
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine
SMILESCCCCCC(c1nc2ccccc2o1)(c1nc2ccccc2o1)c1c(N)nnnc1CCc1ccccc1
InChIInChI=1S/C31H30N6O2/c1-2-3-11-20-31(29-33-22-14-7-9-16-25(22)38-29,30-34-23-15-8-10-17-26(23)39-30)27-24(35-37-36-28(27)32)19-18-21-12-5-4-6-13-21/h4-10,12-17H,2-3,11,18-20H2,1H3,(H2,32,35,36)
InChIKeyMGGRWEVRQKPWFD-UHFFFAOYSA-N
XLogP6.44
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.44
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

2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
CID 3709135
2-pentyl-1,3-benzoxazole
CID 23425
nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate
CID 174456242
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
CID 88707070
3-hexyl-1,4-benzoxazin-2-one
CID 102299494
(1R)-1-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)butan-1-ol
CID 171485639
2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
CID 10489184
2-pentoxy-1,3-benzoxazole
CID 175319075
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 87259215
2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole
CID 174543974

Frequently Asked Questions

What is the IUPAC name of 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine?
The IUPAC name of 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine (CID 151061545) is 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine.
What is the SMILES notation for 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine?
The canonical SMILES for 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine is CCCCCC(c1nc2ccccc2o1)(c1nc2ccccc2o1)c1c(N)nnnc1CCc1ccccc1.
What is the InChIKey of 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine?
The InChIKey is MGGRWEVRQKPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-2-3-11-20-31(29-33-22-14-7-9-16-25(22)38-29,30-34-23-15-8-10-17-26(23)39-30)27-24(35-37-36-28(27)32)19-18-21-12-5-4-6-13-21/h4-10,12-17H,2-3,11,18-20H2,1H3,(H2,32,35,36).
What are the key properties of 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine?
5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine has a molecular weight of 518.62 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-bis(1,3-benzoxazol-2-yl)hexyl]-6-(2-phenylethyl)triazin-4-amine is sourced from PubChem (CID 151061545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).