2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

C20H18F6N4O5 — CID 162653718

IUPAC2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H18F6N4O5/c1-31-14-6-11(7-15(32-2)16(14)33-3)17-28-18(27)30(29-17)9-10-4-12(34-19(21,22)23)8-13(5-10)35-20(24,25)26/h4-8H,9H2,1-3H3,(H2,27,28,29)
InChIKeyBHNGSXUMDJKAPG-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.40
Rot. Bonds8

About 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 162653718) has the molecular formula C20H18F6N4O5 and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID162653718
Molecular FormulaC20H18F6N4O5
Molecular Weight508.38 g/mol
Exact Mass508.12
IUPAC Name2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H18F6N4O5/c1-31-14-6-11(7-15(32-2)16(14)33-3)17-28-18(27)30(29-17)9-10-4-12(34-19(21,22)23)8-13(5-10)35-20(24,25)26/h4-8H,9H2,1-3H3,(H2,27,28,29)
InChIKeyBHNGSXUMDJKAPG-UHFFFAOYSA-N
XLogP4.40
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine with MolForge

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Related Compounds

5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 2873615
3-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2312758
3-(Cinnamylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 5919647
5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazole-3-ethanamine hydrochloride (1:1)
CID 66486746
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]phenol
CID 46949022
7-(4-Fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419142
Tubulin-IN-Iia
CID 162659980
5H-s-Triazolo(4,3-a)(1,4)diazepine, 6,7,8,9-tetrahydro-8-methyl-3-(3,4,5-trimethoxyphenyl)-
CID 3079269
5H-s-Triazolo(4,3-d)(1,4)diazepine, 6,7,8,9-tetrahydro-7-methyl-3-(3,4,5-trimethoxyphenyl)-
CID 3079271
3-((3-Fluorobenzyl)thio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-ylamine
CID 3797824
[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 66486752
(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
CID 70681895

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (CID 162653718) is 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(-c2nc(N)n(Cc3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is BHNGSXUMDJKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O5/c1-31-14-6-11(7-15(32-2)16(14)33-3)17-28-18(27)30(29-17)9-10-4-12(34-19(21,22)23)8-13(5-10)35-20(24,25)26/h4-8H,9H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 508.38 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 162653718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).