3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C21H23F3N6O — CID 134470626

IUPAC3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C21H23F3N6O/c1-12-10-14(27-20-28-19(25)29-30-20)11-17(21(22,23)24)18(12)13-2-4-15(5-3-13)31-16-6-8-26-9-7-16/h2-5,10-11,16,26H,6-9H2,1H3,(H4,25,27,28,29,30)
InChIKeyVOQONBIDNBBRPJ-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.26
Rot. Bonds5

About 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 134470626) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID134470626
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C21H23F3N6O/c1-12-10-14(27-20-28-19(25)29-30-20)11-17(21(22,23)24)18(12)13-2-4-15(5-3-13)31-16-6-8-26-9-7-16/h2-5,10-11,16,26H,6-9H2,1H3,(H4,25,27,28,29,30)
InChIKeyVOQONBIDNBBRPJ-UHFFFAOYSA-N
XLogP4.26
TPSA100.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 134470626) is 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(OC2CCNCC2)cc1.
What is the InChIKey of 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VOQONBIDNBBRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12-10-14(27-20-28-19(25)29-30-20)11-17(21(22,23)24)18(12)13-2-4-15(5-3-13)31-16-6-8-26-9-7-16/h2-5,10-11,16,26H,6-9H2,1H3,(H4,25,27,28,29,30).
What are the key properties of 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 432.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 134470626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).