1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

C22H25F3N6O — CID 157379943

IUPAC1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c(F)c(N2CC(N3CCOCC3)C2)c1.[H][H]
InChIInChI=1S/C22H23F3N6O.H2/c1-14-6-19(27-22-26-13-31(28-22)17-9-15(23)8-16(24)10-17)21(25)20(7-14)30-11-18(12-30)29-2-4-32-5-3-29;/h6-10,13,18H,2-5,11-12H2,1H3,(H,27,28);1H
InChIKeyBKTMDRPCSMBCIF-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.50
Rot. Bonds5

About 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 157379943) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID157379943
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c(F)c(N2CC(N3CCOCC3)C2)c1.[H][H]
InChIInChI=1S/C22H23F3N6O.H2/c1-14-6-19(27-22-26-13-31(28-22)17-9-15(23)8-16(24)10-17)21(25)20(7-14)30-11-18(12-30)29-2-4-32-5-3-29;/h6-10,13,18H,2-5,11-12H2,1H3,(H,27,28);1H
InChIKeyBKTMDRPCSMBCIF-UHFFFAOYSA-N
XLogP3.50
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (CID 157379943) is 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c(F)c(N2CC(N3CCOCC3)C2)c1.[H][H].
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is BKTMDRPCSMBCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.H2/c1-14-6-19(27-22-26-13-31(28-22)17-9-15(23)8-16(24)10-17)21(25)20(7-14)30-11-18(12-30)29-2-4-32-5-3-29;/h6-10,13,18H,2-5,11-12H2,1H3,(H,27,28);1H.
What are the key properties of 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 446.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 157379943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).