6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine

C31H37N9O — CID 71244268

IUPAC6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CCNc1nc(NCCC(C)C)nc(-c2cn(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)n1
InChIInChI=1S/C31H37N9O/c1-21(2)15-17-32-30-35-29(36-31(37-30)33-18-16-22(3)4)25-19-40(39-38-25)20-26-34-27(23-11-7-5-8-12-23)28(41-26)24-13-9-6-10-14-24/h5-14,19,21-22H,15-18,20H2,1-4H3,(H2,32,33,35,36,37)
InChIKeyABPXHHVUUQYNIC-UHFFFAOYSA-N
MW551.70 g/mol
LogP6.42
Rot. Bonds13

About 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine

6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine (PubChem CID 71244268) has the molecular formula C31H37N9O and a molecular weight of 551.70 g/mol. Its IUPAC name is 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
PubChem CID71244268
Molecular FormulaC31H37N9O
Molecular Weight551.70 g/mol
Exact Mass551.31
IUPAC Name6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CCNc1nc(NCCC(C)C)nc(-c2cn(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)n1
InChIInChI=1S/C31H37N9O/c1-21(2)15-17-32-30-35-29(36-31(37-30)33-18-16-22(3)4)25-19-40(39-38-25)20-26-34-27(23-11-7-5-8-12-23)28(41-26)24-13-9-6-10-14-24/h5-14,19,21-22H,15-18,20H2,1-4H3,(H2,32,33,35,36,37)
InChIKeyABPXHHVUUQYNIC-UHFFFAOYSA-N
XLogP6.42
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine (CID 71244268) is 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine is CC(C)CCNc1nc(NCCC(C)C)nc(-c2cn(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)n1.
What is the InChIKey of 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ABPXHHVUUQYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O/c1-21(2)15-17-32-30-35-29(36-31(37-30)33-18-16-22(3)4)25-19-40(39-38-25)20-26-34-27(23-11-7-5-8-12-23)28(41-26)24-13-9-6-10-14-24/h5-14,19,21-22H,15-18,20H2,1-4H3,(H2,32,33,35,36,37).
What are the key properties of 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 551.70 g/mol, XLogP of 6.42, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71244268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).