(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate

C8H6ClN5O2 — CID 175534971

IUPAC(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate
SMILESNC(=O)Oc1cc(Cl)cc2nc(N)nnc12
InChIInChI=1S/C8H6ClN5O2/c9-3-1-4-6(13-14-7(10)12-4)5(2-3)16-8(11)15/h1-2H,(H2,11,15)(H2,10,12,14)
InChIKeyFQNHPVNZBBSEMI-UHFFFAOYSA-N
MW239.62 g/mol
LogP0.72
Rot. Bonds1

About (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate

(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate (PubChem CID 175534971) has the molecular formula C8H6ClN5O2 and a molecular weight of 239.62 g/mol. Its IUPAC name is (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate.

Molecular Properties

Compound Name(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate
PubChem CID175534971
Molecular FormulaC8H6ClN5O2
Molecular Weight239.62 g/mol
Exact Mass239.02
IUPAC Name(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate
SMILESNC(=O)Oc1cc(Cl)cc2nc(N)nnc12
InChIInChI=1S/C8H6ClN5O2/c9-3-1-4-6(13-14-7(10)12-4)5(2-3)16-8(11)15/h1-2H,(H2,11,15)(H2,10,12,14)
InChIKeyFQNHPVNZBBSEMI-UHFFFAOYSA-N
XLogP0.72
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
The IUPAC name of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate (CID 175534971) is (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate.
What is the SMILES notation for (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
The canonical SMILES for (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate is NC(=O)Oc1cc(Cl)cc2nc(N)nnc12.
What is the InChIKey of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
The InChIKey is FQNHPVNZBBSEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O2/c9-3-1-4-6(13-14-7(10)12-4)5(2-3)16-8(11)15/h1-2H,(H2,11,15)(H2,10,12,14).
What are the key properties of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate has a molecular weight of 239.62 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate is sourced from PubChem (CID 175534971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).