benzotriazol-1-yl 1H-indazole-3-carboxylate

C14H9N5O2 — CID 58351080

IUPACbenzotriazol-1-yl 1H-indazole-3-carboxylate
SMILESO=C(On1nnc2ccccc21)c1n[nH]c2ccccc12
InChIInChI=1S/C14H9N5O2/c20-14(13-9-5-1-2-6-10(9)15-17-13)21-19-12-8-4-3-7-11(12)16-18-19/h1-8H,(H,15,17)
InChIKeySMVBBFVZSQMLGQ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.58
Rot. Bonds2

About benzotriazol-1-yl 1H-indazole-3-carboxylate

benzotriazol-1-yl 1H-indazole-3-carboxylate (PubChem CID 58351080) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is benzotriazol-1-yl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 1H-indazole-3-carboxylate
PubChem CID58351080
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Namebenzotriazol-1-yl 1H-indazole-3-carboxylate
SMILESO=C(On1nnc2ccccc21)c1n[nH]c2ccccc12
InChIInChI=1S/C14H9N5O2/c20-14(13-9-5-1-2-6-10(9)15-17-13)21-19-12-8-4-3-7-11(12)16-18-19/h1-8H,(H,15,17)
InChIKeySMVBBFVZSQMLGQ-UHFFFAOYSA-N
XLogP1.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1H-indazole-3-carboxylate?
The IUPAC name of benzotriazol-1-yl 1H-indazole-3-carboxylate (CID 58351080) is benzotriazol-1-yl 1H-indazole-3-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 1H-indazole-3-carboxylate?
The canonical SMILES for benzotriazol-1-yl 1H-indazole-3-carboxylate is O=C(On1nnc2ccccc21)c1n[nH]c2ccccc12.
What is the InChIKey of benzotriazol-1-yl 1H-indazole-3-carboxylate?
The InChIKey is SMVBBFVZSQMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c20-14(13-9-5-1-2-6-10(9)15-17-13)21-19-12-8-4-3-7-11(12)16-18-19/h1-8H,(H,15,17).
What are the key properties of benzotriazol-1-yl 1H-indazole-3-carboxylate?
benzotriazol-1-yl 1H-indazole-3-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1H-indazole-3-carboxylate is sourced from PubChem (CID 58351080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).