N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H11N7O4 — CID 17023584

IUPACN-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2ncccn2n1
InChIInChI=1S/C17H11N7O4/c25-16(15-21-17-19-5-2-6-23(17)22-15)20-11-7-12(24(26)27)9-14(8-11)28-13-3-1-4-18-10-13/h1-10H,(H,20,25)
InChIKeyDSIMGEWPQVNORZ-UHFFFAOYSA-N
MW377.32 g/mol
LogP2.47
Rot. Bonds5

About N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 17023584) has the molecular formula C17H11N7O4 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID17023584
Molecular FormulaC17H11N7O4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2ncccn2n1
InChIInChI=1S/C17H11N7O4/c25-16(15-21-17-19-5-2-6-23(17)22-15)20-11-7-12(24(26)27)9-14(8-11)28-13-3-1-4-18-10-13/h1-10H,(H,20,25)
InChIKeyDSIMGEWPQVNORZ-UHFFFAOYSA-N
XLogP2.47
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 17023584) is N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2ncccn2n1.
What is the InChIKey of N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DSIMGEWPQVNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7O4/c25-16(15-21-17-19-5-2-6-23(17)22-15)20-11-7-12(24(26)27)9-14(8-11)28-13-3-1-4-18-10-13/h1-10H,(H,20,25).
What are the key properties of N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 377.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-pyridin-3-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 17023584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).