2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one

C23H22N6O2 — CID 90092756

IUPAC2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one
SMILESO=C(C1CC1)N1CC(Cn2ncn(-c3ccc(-c4ccc5cn[nH]c5c4)cc3)c2=O)C1
InChIInChI=1S/C23H22N6O2/c30-22(17-1-2-17)27-11-15(12-27)13-29-23(31)28(14-25-29)20-7-5-16(6-8-20)18-3-4-19-10-24-26-21(19)9-18/h3-10,14-15,17H,1-2,11-13H2,(H,24,26)
InChIKeyPZZCGKMBOXSARJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.45
Rot. Bonds5

About 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one

2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one (PubChem CID 90092756) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one
PubChem CID90092756
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one
SMILESO=C(C1CC1)N1CC(Cn2ncn(-c3ccc(-c4ccc5cn[nH]c5c4)cc3)c2=O)C1
InChIInChI=1S/C23H22N6O2/c30-22(17-1-2-17)27-11-15(12-27)13-29-23(31)28(14-25-29)20-7-5-16(6-8-20)18-3-4-19-10-24-26-21(19)9-18/h3-10,14-15,17H,1-2,11-13H2,(H,24,26)
InChIKeyPZZCGKMBOXSARJ-UHFFFAOYSA-N
XLogP2.45
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one (CID 90092756) is 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one is O=C(C1CC1)N1CC(Cn2ncn(-c3ccc(-c4ccc5cn[nH]c5c4)cc3)c2=O)C1.
What is the InChIKey of 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is PZZCGKMBOXSARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22(17-1-2-17)27-11-15(12-27)13-29-23(31)28(14-25-29)20-7-5-16(6-8-20)18-3-4-19-10-24-26-21(19)9-18/h3-10,14-15,17H,1-2,11-13H2,(H,24,26).
What are the key properties of 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one?
2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 414.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90092756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).