4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine

C20H17F3N6 — CID 1472695

IUPAC4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
SMILESCc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N6/c1-13-26-27-19(17-11-25-29(18(17)24)16-8-3-2-4-9-16)28(13)12-14-6-5-7-15(10-14)20(21,22)23/h2-11H,12,24H2,1H3
InChIKeySCTDCKQEYKHCCD-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.09
Rot. Bonds4

About 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine

4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine (PubChem CID 1472695) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
PubChem CID1472695
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
SMILESCc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N6/c1-13-26-27-19(17-11-25-29(18(17)24)16-8-3-2-4-9-16)28(13)12-14-6-5-7-15(10-14)20(21,22)23/h2-11H,12,24H2,1H3
InChIKeySCTDCKQEYKHCCD-UHFFFAOYSA-N
XLogP4.09
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The IUPAC name of 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine (CID 1472695) is 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine is Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The InChIKey is SCTDCKQEYKHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6/c1-13-26-27-19(17-11-25-29(18(17)24)16-8-3-2-4-9-16)28(13)12-14-6-5-7-15(10-14)20(21,22)23/h2-11H,12,24H2,1H3.
What are the key properties of 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine has a molecular weight of 398.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 1472695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).