benzotriazol-1-ide;dioxotitanium

C6H4N3O2Ti- — CID 87440324

IUPACbenzotriazol-1-ide;dioxotitanium
SMILESO=[Ti]=O.c1ccc2[n-]nnc2c1
InChIInChI=1S/C6H4N3.2O.Ti/c1-2-4-6-5(3-1)7-9-8-6;;;/h1-4H;;;/q-1;;;
InChIKeyXFQPBJDPZSBIAD-UHFFFAOYSA-N
MW197.98 g/mol
LogP0.35
Rot. Bonds

About benzotriazol-1-ide;dioxotitanium

benzotriazol-1-ide;dioxotitanium (PubChem CID 87440324) has the molecular formula C6H4N3O2Ti- and a molecular weight of 197.98 g/mol. Its IUPAC name is benzotriazol-1-ide;dioxotitanium.

Molecular Properties

Compound Namebenzotriazol-1-ide;dioxotitanium
PubChem CID87440324
Molecular FormulaC6H4N3O2Ti-
Molecular Weight197.98 g/mol
Exact Mass197.98
IUPAC Namebenzotriazol-1-ide;dioxotitanium
SMILESO=[Ti]=O.c1ccc2[n-]nnc2c1
InChIInChI=1S/C6H4N3.2O.Ti/c1-2-4-6-5(3-1)7-9-8-6;;;/h1-4H;;;/q-1;;;
InChIKeyXFQPBJDPZSBIAD-UHFFFAOYSA-N
XLogP0.35
TPSA74.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.98
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-ide;dioxotitanium?
The IUPAC name of benzotriazol-1-ide;dioxotitanium (CID 87440324) is benzotriazol-1-ide;dioxotitanium.
What is the SMILES notation for benzotriazol-1-ide;dioxotitanium?
The canonical SMILES for benzotriazol-1-ide;dioxotitanium is O=[Ti]=O.c1ccc2[n-]nnc2c1.
What is the InChIKey of benzotriazol-1-ide;dioxotitanium?
The InChIKey is XFQPBJDPZSBIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N3.2O.Ti/c1-2-4-6-5(3-1)7-9-8-6;;;/h1-4H;;;/q-1;;;.
What are the key properties of benzotriazol-1-ide;dioxotitanium?
benzotriazol-1-ide;dioxotitanium has a molecular weight of 197.98 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-ide;dioxotitanium is sourced from PubChem (CID 87440324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).