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

C33H41N9O — CID 71244272

IUPAC6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]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(CCCc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)n1
InChIInChI=1S/C33H41N9O/c1-23(2)17-19-34-32-37-31(38-33(39-32)35-20-18-24(3)4)27-22-42(41-40-27)21-11-16-28-36-29(25-12-7-5-8-13-25)30(43-28)26-14-9-6-10-15-26/h5-10,12-15,22-24H,11,16-21H2,1-4H3,(H2,34,35,37,38,39)
InChIKeySPTOLEISRDRIAD-UHFFFAOYSA-N
MW579.75 g/mol
LogP7.00
Rot. Bonds15

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

6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine (PubChem CID 71244272) has the molecular formula C33H41N9O and a molecular weight of 579.75 g/mol. Its IUPAC name is 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
PubChem CID71244272
Molecular FormulaC33H41N9O
Molecular Weight579.75 g/mol
Exact Mass579.34
IUPAC Name6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]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(CCCc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)n1
InChIInChI=1S/C33H41N9O/c1-23(2)17-19-34-32-37-31(38-33(39-32)35-20-18-24(3)4)27-22-42(41-40-27)21-11-16-28-36-29(25-12-7-5-8-13-25)30(43-28)26-14-9-6-10-15-26/h5-10,12-15,22-24H,11,16-21H2,1-4H3,(H2,34,35,37,38,39)
InChIKeySPTOLEISRDRIAD-UHFFFAOYSA-N
XLogP7.00
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]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-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine (CID 71244272) is 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]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-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]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(CCCc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)n1.
What is the InChIKey of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SPTOLEISRDRIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O/c1-23(2)17-19-34-32-37-31(38-33(39-32)35-20-18-24(3)4)27-22-42(41-40-27)21-11-16-28-36-29(25-12-7-5-8-13-25)30(43-28)26-14-9-6-10-15-26/h5-10,12-15,22-24H,11,16-21H2,1-4H3,(H2,34,35,37,38,39).
What are the key properties of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine?
6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 579.75 g/mol, XLogP of 7.00, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71244272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).