9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid

C8H8N4O2 — CID 91359527

IUPAC9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid
SMILESO=C(O)NC1C=CC=Cn2cnnc21
InChIInChI=1S/C8H8N4O2/c13-8(14)10-6-3-1-2-4-12-5-9-11-7(6)12/h1-6,10H,(H,13,14)
InChIKeyZGJYCTOQQRMFGL-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.63
Rot. Bonds1

About 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid

9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid (PubChem CID 91359527) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid.

Molecular Properties

Compound Name9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid
PubChem CID91359527
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid
SMILESO=C(O)NC1C=CC=Cn2cnnc21
InChIInChI=1S/C8H8N4O2/c13-8(14)10-6-3-1-2-4-12-5-9-11-7(6)12/h1-6,10H,(H,13,14)
InChIKeyZGJYCTOQQRMFGL-UHFFFAOYSA-N
XLogP0.63
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-[1,2,4]triazolo[4,3-a]azepin-9-amine
CID 91240957

Frequently Asked Questions

What is the IUPAC name of 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid?
The IUPAC name of 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid (CID 91359527) is 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid.
What is the SMILES notation for 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid?
The canonical SMILES for 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid is O=C(O)NC1C=CC=Cn2cnnc21.
What is the InChIKey of 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid?
The InChIKey is ZGJYCTOQQRMFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c13-8(14)10-6-3-1-2-4-12-5-9-11-7(6)12/h1-6,10H,(H,13,14).
What are the key properties of 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid?
9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid has a molecular weight of 192.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-[1,2,4]triazolo[4,3-a]azepin-9-ylcarbamic acid is sourced from PubChem (CID 91359527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).