N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

C22H20N6O3 — CID 169450726

IUPACN-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCOc1cc(-c2nccc3nc(Nc4cccc5[nH]ccc45)nn23)cc(OC)c1OC
InChIInChI=1S/C22H20N6O3/c1-29-17-11-13(12-18(30-2)20(17)31-3)21-24-10-8-19-26-22(27-28(19)21)25-16-6-4-5-15-14(16)7-9-23-15/h4-12,23H,1-3H3,(H,25,27)
InChIKeyIHXNYNVXRKFVPV-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.04
Rot. Bonds6

About N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (PubChem CID 169450726) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
PubChem CID169450726
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCOc1cc(-c2nccc3nc(Nc4cccc5[nH]ccc45)nn23)cc(OC)c1OC
InChIInChI=1S/C22H20N6O3/c1-29-17-11-13(12-18(30-2)20(17)31-3)21-24-10-8-19-26-22(27-28(19)21)25-16-6-4-5-15-14(16)7-9-23-15/h4-12,23H,1-3H3,(H,25,27)
InChIKeyIHXNYNVXRKFVPV-UHFFFAOYSA-N
XLogP4.04
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The IUPAC name of N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (CID 169450726) is N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.
What is the SMILES notation for N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The canonical SMILES for N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is COc1cc(-c2nccc3nc(Nc4cccc5[nH]ccc45)nn23)cc(OC)c1OC.
What is the InChIKey of N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The InChIKey is IHXNYNVXRKFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-29-17-11-13(12-18(30-2)20(17)31-3)21-24-10-8-19-26-22(27-28(19)21)25-16-6-4-5-15-14(16)7-9-23-15/h4-12,23H,1-3H3,(H,25,27).
What are the key properties of N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine has a molecular weight of 416.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is sourced from PubChem (CID 169450726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).