3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione

C19H20N8O4 — CID 18449444

IUPAC3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ncn[nH]3)nc2n(CCc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C19H20N8O4/c1-2-8-26-18(28)16-17(23-15(22-16)10-14-20-11-21-24-14)25(19(26)29)9-7-12-5-3-4-6-13(12)27(30)31/h3-6,11H,2,7-10H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyGFIGFDKHHJMPMU-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.16
Rot. Bonds8

About 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione

3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione (PubChem CID 18449444) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione
PubChem CID18449444
Molecular FormulaC19H20N8O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ncn[nH]3)nc2n(CCc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C19H20N8O4/c1-2-8-26-18(28)16-17(23-15(22-16)10-14-20-11-21-24-14)25(19(26)29)9-7-12-5-3-4-6-13(12)27(30)31/h3-6,11H,2,7-10H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyGFIGFDKHHJMPMU-UHFFFAOYSA-N
XLogP1.16
TPSA157.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione (CID 18449444) is 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ncn[nH]3)nc2n(CCc2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is GFIGFDKHHJMPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O4/c1-2-8-26-18(28)16-17(23-15(22-16)10-14-20-11-21-24-14)25(19(26)29)9-7-12-5-3-4-6-13(12)27(30)31/h3-6,11H,2,7-10H2,1H3,(H,22,23)(H,20,21,24).
What are the key properties of 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione?
3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 424.42 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 18449444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).