3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H14N4O2 — CID 2326909

IUPAC3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=[N+]([O-])c1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H14N4O2/c18-17(19)11-6-4-5-10(9-11)13-15-14-12-7-2-1-3-8-16(12)13/h4-6,9H,1-3,7-8H2
InChIKeyBSRSXZINQLBUHG-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.58
Rot. Bonds2

About 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2326909) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2326909
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=[N+]([O-])c1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H14N4O2/c18-17(19)11-6-4-5-10(9-11)13-15-14-12-7-2-1-3-8-16(12)13/h4-6,9H,1-3,7-8H2
InChIKeyBSRSXZINQLBUHG-UHFFFAOYSA-N
XLogP2.58
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
(E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6295563
(Z)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acrylonitrile
CID 12005923
3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71307870
3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3507671
(2E)-3-(3-Nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-A]azepin-3-YL)-2-propenenitrile
CID 5896271
(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 15945221
4-Amino-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 85823402
4-methyl-3-(3-nitrophenyl)-4H-1,2,4-triazole
CID 721790

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2326909) is 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=[N+]([O-])c1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is BSRSXZINQLBUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-17(19)11-6-4-5-10(9-11)13-15-14-12-7-2-1-3-8-16(12)13/h4-6,9H,1-3,7-8H2.
What are the key properties of 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 258.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2326909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).