3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

C17H12ClN7O — CID 58745801

IUPAC3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3Cl)c2n1
InChIInChI=1S/C17H12ClN7O/c18-13-9(3-4-11-10(13)5-6-20-11)8-25-16-15(23-24-25)14(21-17(19)22-16)12-2-1-7-26-12/h1-7,20H,8H2,(H2,19,21,22)
InChIKeyYRVONYTVVGLDGE-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.25
Rot. Bonds3

About 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 58745801) has the molecular formula C17H12ClN7O and a molecular weight of 365.78 g/mol. Its IUPAC name is 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID58745801
Molecular FormulaC17H12ClN7O
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3Cl)c2n1
InChIInChI=1S/C17H12ClN7O/c18-13-9(3-4-11-10(13)5-6-20-11)8-25-16-15(23-24-25)14(21-17(19)22-16)12-2-1-7-26-12/h1-7,20H,8H2,(H2,19,21,22)
InChIKeyYRVONYTVVGLDGE-UHFFFAOYSA-N
XLogP3.25
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 58745801) is 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3Cl)c2n1.
What is the InChIKey of 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is YRVONYTVVGLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O/c18-13-9(3-4-11-10(13)5-6-20-11)8-25-16-15(23-24-25)14(21-17(19)22-16)12-2-1-7-26-12/h1-7,20H,8H2,(H2,19,21,22).
What are the key properties of 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 365.78 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 58745801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).