5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide

C18H17N5O4 — CID 29445602

IUPAC5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H17N5O4/c24-18(14-8-9-16(27-14)23(25)26)19-13-6-4-5-12(11-13)17-21-20-15-7-2-1-3-10-22(15)17/h4-6,8-9,11H,1-3,7,10H2,(H,19,24)
InChIKeyWIHPLICNHGBJOQ-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.42
Rot. Bonds4

About 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide

5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide (PubChem CID 29445602) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
PubChem CID29445602
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H17N5O4/c24-18(14-8-9-16(27-14)23(25)26)19-13-6-4-5-12(11-13)17-21-20-15-7-2-1-3-10-22(15)17/h4-6,8-9,11H,1-3,7,10H2,(H,19,24)
InChIKeyWIHPLICNHGBJOQ-UHFFFAOYSA-N
XLogP3.42
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide (CID 29445602) is 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The InChIKey is WIHPLICNHGBJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c24-18(14-8-9-16(27-14)23(25)26)19-13-6-4-5-12(11-13)17-21-20-15-7-2-1-3-10-22(15)17/h4-6,8-9,11H,1-3,7,10H2,(H,19,24).
What are the key properties of 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 29445602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).