3-(benzotriazol-1-yl)propane-1,1-diol

C9H11N3O2 — CID 66686231

IUPAC3-(benzotriazol-1-yl)propane-1,1-diol
SMILESOC(O)CCn1nnc2ccccc21
InChIInChI=1S/C9H11N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4,9,13-14H,5-6H2
InChIKeyVJEFVEHNRRGNQX-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.13
Rot. Bonds3

About 3-(benzotriazol-1-yl)propane-1,1-diol

3-(benzotriazol-1-yl)propane-1,1-diol (PubChem CID 66686231) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)propane-1,1-diol.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)propane-1,1-diol
PubChem CID66686231
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-(benzotriazol-1-yl)propane-1,1-diol
SMILESOC(O)CCn1nnc2ccccc21
InChIInChI=1S/C9H11N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4,9,13-14H,5-6H2
InChIKeyVJEFVEHNRRGNQX-UHFFFAOYSA-N
XLogP0.13
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
4-(benzotriazol-1-yl)-2-phenylbutanal
CID 91092912
1-(3-chloropropyl)benzotriazole
CID 5243938
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
1-tridecylbenzotriazole
CID 21059042
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870
N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
CID 62563554
N-[2-(benzotriazol-1-yl)ethyl]pentan-2-amine
CID 55087940

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)propane-1,1-diol?
The IUPAC name of 3-(benzotriazol-1-yl)propane-1,1-diol (CID 66686231) is 3-(benzotriazol-1-yl)propane-1,1-diol.
What is the SMILES notation for 3-(benzotriazol-1-yl)propane-1,1-diol?
The canonical SMILES for 3-(benzotriazol-1-yl)propane-1,1-diol is OC(O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)propane-1,1-diol?
The InChIKey is VJEFVEHNRRGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4,9,13-14H,5-6H2.
What are the key properties of 3-(benzotriazol-1-yl)propane-1,1-diol?
3-(benzotriazol-1-yl)propane-1,1-diol has a molecular weight of 193.21 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)propane-1,1-diol is sourced from PubChem (CID 66686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).