benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate

C12H10N4O2 — CID 87429627

IUPACbenzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C12H10N4O2/c1-8-6-10(13-7-8)12(17)18-16-11-5-3-2-4-9(11)14-15-16/h2-7,13H,1H3
InChIKeyTYSQMHDUYGDJEY-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.34
Rot. Bonds2

About benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate

benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 87429627) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate
PubChem CID87429627
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Namebenzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C12H10N4O2/c1-8-6-10(13-7-8)12(17)18-16-11-5-3-2-4-9(11)14-15-16/h2-7,13H,1H3
InChIKeyTYSQMHDUYGDJEY-UHFFFAOYSA-N
XLogP1.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Analyze benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate 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 benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate (CID 87429627) is benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate is Cc1c[nH]c(C(=O)On2nnc3ccccc32)c1.
What is the InChIKey of benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is TYSQMHDUYGDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-8-6-10(13-7-8)12(17)18-16-11-5-3-2-4-9(11)14-15-16/h2-7,13H,1H3.
What are the key properties of benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate?
benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 87429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).