5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole

C12H14N4O — CID 87852403

IUPAC5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole
SMILESCC1(CCc2nnnn2-c2ccccc2)CO1
InChIInChI=1S/C12H14N4O/c1-12(9-17-12)8-7-11-13-14-15-16(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyOQJDHUBTAXZHRU-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.38
Rot. Bonds4

About 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole

5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole (PubChem CID 87852403) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole
PubChem CID87852403
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole
SMILESCC1(CCc2nnnn2-c2ccccc2)CO1
InChIInChI=1S/C12H14N4O/c1-12(9-17-12)8-7-11-13-14-15-16(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyOQJDHUBTAXZHRU-UHFFFAOYSA-N
XLogP1.38
TPSA56.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 69031432
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CID 3090521
1-(1-phenyltetrazol-5-yl)hexan-3-ol
CID 79422541
dimethyl-[(1-phenyltetrazol-5-yl)methyl]azanium
CID 7303876
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920
4-(1-phenyltetrazol-5-yl)butanethioamide
CID 54231747
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine;hydrochloride
CID 3031919
(3R,4S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410432
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8934004
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-phenyltetrazol-5-amine
CID 133459238

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole?
The IUPAC name of 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole (CID 87852403) is 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole?
The canonical SMILES for 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole is CC1(CCc2nnnn2-c2ccccc2)CO1.
What is the InChIKey of 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole?
The InChIKey is OQJDHUBTAXZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-12(9-17-12)8-7-11-13-14-15-16(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole?
5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole has a molecular weight of 230.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole is sourced from PubChem (CID 87852403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).