1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

C23H28F2N6O — CID 162118088

IUPAC1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CC(N3CCOC[C@@H]3C)C2)c1.[H][H]
InChIInChI=1S/C23H26F2N6O.H2/c1-15-5-19(27-23-26-14-31(28-23)21-8-17(24)7-18(25)9-21)10-20(6-15)29-11-22(12-29)30-3-4-32-13-16(30)2;/h5-10,14,16,22H,3-4,11-13H2,1-2H3,(H,27,28);1H/t16-;/m0./s1
InChIKeyZHAQDVNHSPQSPG-NTISSMGPSA-N
MW442.51 g/mol
LogP3.75
Rot. Bonds5

About 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 162118088) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID162118088
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CC(N3CCOC[C@@H]3C)C2)c1.[H][H]
InChIInChI=1S/C23H26F2N6O.H2/c1-15-5-19(27-23-26-14-31(28-23)21-8-17(24)7-18(25)9-21)10-20(6-15)29-11-22(12-29)30-3-4-32-13-16(30)2;/h5-10,14,16,22H,3-4,11-13H2,1-2H3,(H,27,28);1H/t16-;/m0./s1
InChIKeyZHAQDVNHSPQSPG-NTISSMGPSA-N
XLogP3.75
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (CID 162118088) is 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CC(N3CCOC[C@@H]3C)C2)c1.[H][H].
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is ZHAQDVNHSPQSPG-NTISSMGPSA-N. The full InChI is InChI=1S/C23H26F2N6O.H2/c1-15-5-19(27-23-26-14-31(28-23)21-8-17(24)7-18(25)9-21)10-20(6-15)29-11-22(12-29)30-3-4-32-13-16(30)2;/h5-10,14,16,22H,3-4,11-13H2,1-2H3,(H,27,28);1H/t16-;/m0./s1.
What are the key properties of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 442.51 g/mol, XLogP of 3.75, 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-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 162118088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).