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

C19H18ClN5O2 — CID 9250773

IUPAC2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(Cl)c1
InChIInChI=1S/C19H18ClN5O2/c20-16-12-15(25(26)27)9-10-17(16)21-14-7-5-13(6-8-14)19-23-22-18-4-2-1-3-11-24(18)19/h5-10,12,21H,1-4,11H2
InChIKeyRDBPJVTUEUNURV-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.98
Rot. Bonds4

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

2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline (PubChem CID 9250773) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline
PubChem CID9250773
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(Cl)c1
InChIInChI=1S/C19H18ClN5O2/c20-16-12-15(25(26)27)9-10-17(16)21-14-7-5-13(6-8-14)19-23-22-18-4-2-1-3-11-24(18)19/h5-10,12,21H,1-4,11H2
InChIKeyRDBPJVTUEUNURV-UHFFFAOYSA-N
XLogP4.98
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 26487300
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 36938644
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
4-chloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2364659
3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 3986724
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2514855
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17453593
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
CID 97260629
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 3567443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline?
The IUPAC name of 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline (CID 9250773) is 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline?
The canonical SMILES for 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline is O=[N+]([O-])c1ccc(Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline?
The InChIKey is RDBPJVTUEUNURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c20-16-12-15(25(26)27)9-10-17(16)21-14-7-5-13(6-8-14)19-23-22-18-4-2-1-3-11-24(18)19/h5-10,12,21H,1-4,11H2.
What are the key properties of 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline?
2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline has a molecular weight of 383.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline is sourced from PubChem (CID 9250773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).