5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine

C34H34F3N5O2 — CID 129131802

IUPAC5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CN(Cc2ccc(C)cc2)c2nc(Nc3cccc(CC(F)(F)F)c3)nn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34F3N5O2/c1-24-7-9-25(10-8-24)21-41(22-26-11-15-30(43-2)16-12-26)33-39-32(38-29-6-4-5-28(19-29)20-34(35,36)37)40-42(33)23-27-13-17-31(44-3)18-14-27/h4-19H,20-23H2,1-3H3,(H,38,40)
InChIKeyODKIXEGUAZXPOU-UHFFFAOYSA-N
MW601.67 g/mol
LogP7.71
Rot. Bonds12

About 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine

5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 129131802) has the molecular formula C34H34F3N5O2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID129131802
Molecular FormulaC34H34F3N5O2
Molecular Weight601.67 g/mol
Exact Mass601.27
IUPAC Name5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CN(Cc2ccc(C)cc2)c2nc(Nc3cccc(CC(F)(F)F)c3)nn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34F3N5O2/c1-24-7-9-25(10-8-24)21-41(22-26-11-15-30(43-2)16-12-26)33-39-32(38-29-6-4-5-28(19-29)20-34(35,36)37)40-42(33)23-27-13-17-31(44-3)18-14-27/h4-19H,20-23H2,1-3H3,(H,38,40)
InChIKeyODKIXEGUAZXPOU-UHFFFAOYSA-N
XLogP7.71
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 129131802) is 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine is COc1ccc(CN(Cc2ccc(C)cc2)c2nc(Nc3cccc(CC(F)(F)F)c3)nn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is ODKIXEGUAZXPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O2/c1-24-7-9-25(10-8-24)21-41(22-26-11-15-30(43-2)16-12-26)33-39-32(38-29-6-4-5-28(19-29)20-34(35,36)37)40-42(33)23-27-13-17-31(44-3)18-14-27/h4-19H,20-23H2,1-3H3,(H,38,40).
What are the key properties of 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine?
5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 601.67 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129131802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).