(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid

C12H10BrClN4O2 — CID 138688142

IUPAC(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
SMILESO=C(O)NC1Cc2cc(Cl)ccc2-n2c(Br)nnc2C1
InChIInChI=1S/C12H10BrClN4O2/c13-11-17-16-10-5-8(15-12(19)20)4-6-3-7(14)1-2-9(6)18(10)11/h1-3,8,15H,4-5H2,(H,19,20)
InChIKeyOAUIBQRKNUNYID-UHFFFAOYSA-N
MW357.60 g/mol
LogP2.42
Rot. Bonds1

About (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid

(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid (PubChem CID 138688142) has the molecular formula C12H10BrClN4O2 and a molecular weight of 357.60 g/mol. Its IUPAC name is (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid.

Molecular Properties

Compound Name(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
PubChem CID138688142
Molecular FormulaC12H10BrClN4O2
Molecular Weight357.60 g/mol
Exact Mass355.97
IUPAC Name(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
SMILESO=C(O)NC1Cc2cc(Cl)ccc2-n2c(Br)nnc2C1
InChIInChI=1S/C12H10BrClN4O2/c13-11-17-16-10-5-8(15-12(19)20)4-6-3-7(14)1-2-9(6)18(10)11/h1-3,8,15H,4-5H2,(H,19,20)
InChIKeyOAUIBQRKNUNYID-UHFFFAOYSA-N
XLogP2.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
CID 138688385
(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine
CID 175045847
1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67363168
(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)carbamic acid
CID 66757512
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638676
N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638739
1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]
CID 155753131
N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide
CID 154638627
N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide
CID 154638679
3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea
CID 154638701
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide
CID 154638711
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide
CID 154638728

Frequently Asked Questions

What is the IUPAC name of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
The IUPAC name of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid (CID 138688142) is (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid.
What is the SMILES notation for (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
The canonical SMILES for (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid is O=C(O)NC1Cc2cc(Cl)ccc2-n2c(Br)nnc2C1.
What is the InChIKey of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
The InChIKey is OAUIBQRKNUNYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4O2/c13-11-17-16-10-5-8(15-12(19)20)4-6-3-7(14)1-2-9(6)18(10)11/h1-3,8,15H,4-5H2,(H,19,20).
What are the key properties of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid has a molecular weight of 357.60 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid is sourced from PubChem (CID 138688142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).