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1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine

C22H26F2N6 — CID 139297585

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C22H26F2N6/c1-15(2)28-6-8-29(9-7-28)19-11-16(3)10-17(12-19)26-22-25-14-30(27-22)18-4-5-20(23)21(24)13-18/h4-5,10-15H,6-9H2,1-3H3,(H,26,27)
InChIKeyZWAFNWRESOGHRL-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.13
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine

1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 139297585) has the molecular formula C22H26F2N6 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
PubChem CID139297585
Molecular FormulaC22H26F2N6
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C22H26F2N6/c1-15(2)28-6-8-29(9-7-28)19-11-16(3)10-17(12-19)26-22-25-14-30(27-22)18-4-5-20(23)21(24)13-18/h4-5,10-15H,6-9H2,1-3H3,(H,26,27)
InChIKeyZWAFNWRESOGHRL-UHFFFAOYSA-N
XLogP4.13
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine (CID 139297585) is 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(N2CCN(C(C)C)CC2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is ZWAFNWRESOGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6/c1-15(2)28-6-8-29(9-7-28)19-11-16(3)10-17(12-19)26-22-25-14-30(27-22)18-4-5-20(23)21(24)13-18/h4-5,10-15H,6-9H2,1-3H3,(H,26,27).
What are the key properties of 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 412.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 139297585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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