7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C16H11N7O — CID 58745811

IUPAC7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILES[C-]#[N+]c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIInChI=1S/C16H11N7O/c1-18-11-5-2-4-10(8-11)9-23-15-14(21-22-23)13(19-16(17)20-15)12-6-3-7-24-12/h2-8H,9H2,(H2,17,19,20)
InChIKeyJWZPXEGQFVXBIK-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.66
Rot. Bonds3

About 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 58745811) has the molecular formula C16H11N7O and a molecular weight of 317.31 g/mol. Its IUPAC name is 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID58745811
Molecular FormulaC16H11N7O
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILES[C-]#[N+]c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIInChI=1S/C16H11N7O/c1-18-11-5-2-4-10(8-11)9-23-15-14(21-22-23)13(19-16(17)20-15)12-6-3-7-24-12/h2-8H,9H2,(H2,17,19,20)
InChIKeyJWZPXEGQFVXBIK-UHFFFAOYSA-N
XLogP2.66
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluoro-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 142152959
N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide
CID 90699493
3-[(7-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 10270227
3-[(7-fluoro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 58745810
3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
CID 68894801
[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid
CID 68892444
N-[[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]acetamide;3-[(2-fluorophenyl)methyl]-7-(1,3-oxazol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 162229792
2-fluoro-5-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
CID 141160728
3-[(4-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 58745801
[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate
CID 58745799
azane;2-fluoro-4-[[7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]aniline
CID 68890112
3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
CID 59835103

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 58745811) is 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is [C-]#[N+]c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1.
What is the InChIKey of 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is JWZPXEGQFVXBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O/c1-18-11-5-2-4-10(8-11)9-23-15-14(21-22-23)13(19-16(17)20-15)12-6-3-7-24-12/h2-8H,9H2,(H2,17,19,20).
What are the key properties of 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 317.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 58745811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).