5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H17ClN8O2 — CID 166760582

IUPAC5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H17ClN8O2/c1-12-17(26-11-34-12)10-31-23(33)32-21(30-31)18(14-7-15-9-27-29-19(15)16(24)8-14)20(28-22(32)25)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H2,25,28)(H,27,29)
InChIKeyRHBPBNHERQWPOD-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.68
Rot. Bonds4

About 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760582) has the molecular formula C23H17ClN8O2 and a molecular weight of 472.90 g/mol. Its IUPAC name is 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760582
Molecular FormulaC23H17ClN8O2
Molecular Weight472.90 g/mol
Exact Mass472.12
IUPAC Name5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H17ClN8O2/c1-12-17(26-11-34-12)10-31-23(33)32-21(30-31)18(14-7-15-9-27-29-19(15)16(24)8-14)20(28-22(32)25)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H2,25,28)(H,27,29)
InChIKeyRHBPBNHERQWPOD-UHFFFAOYSA-N
XLogP3.68
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760582) is 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ocnc1Cn1nc2c(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RHBPBNHERQWPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN8O2/c1-12-17(26-11-34-12)10-31-23(33)32-21(30-31)18(14-7-15-9-27-29-19(15)16(24)8-14)20(28-22(32)25)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H2,25,28)(H,27,29).
What are the key properties of 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 472.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(7-chloro-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).