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

C12H11ClN4O2 — CID 138688385

IUPAC(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-n2cnnc2C1
InChIInChI=1S/C12H11ClN4O2/c13-8-1-2-10-7(3-8)4-9(15-12(18)19)5-11-16-14-6-17(10)11/h1-3,6,9,15H,4-5H2,(H,18,19)
InChIKeyOXMYIOCMVLJBPA-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.66
Rot. Bonds1

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

(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid (PubChem CID 138688385) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid.

Molecular Properties

Compound Name(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
PubChem CID138688385
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name(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-n2cnnc2C1
InChIInChI=1S/C12H11ClN4O2/c13-8-1-2-10-7(3-8)4-9(15-12(18)19)5-11-16-14-6-17(10)11/h1-3,6,9,15H,4-5H2,(H,18,19)
InChIKeyOXMYIOCMVLJBPA-UHFFFAOYSA-N
XLogP1.66
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
CID 138688142
(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
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
(5-chloro-2-methyl-2,3-dihydroindol-1-yl)-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
CID 138012732
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
2-(5-chloro-1-methyl-2,3-dihydroindol-2-yl)ethanamine
CID 83868700
8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 13105772
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]-1-methylpiperidine-4-carboxamide
CID 154638728
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

Frequently Asked Questions

What is the IUPAC name of (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
The IUPAC name of (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid (CID 138688385) is (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 (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
The canonical SMILES for (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-n2cnnc2C1.
What is the InChIKey of (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
The InChIKey is OXMYIOCMVLJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-8-1-2-10-7(3-8)4-9(15-12(18)19)5-11-16-14-6-17(10)11/h1-3,6,9,15H,4-5H2,(H,18,19).
What are the key properties of (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid?
(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid has a molecular weight of 278.70 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid is sourced from PubChem (CID 138688385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).