1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole

C12H16BrN3O2S — CID 66215353

IUPAC1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H16BrN3O2S/c1-3-17-12(18-4-2)10-7-16(15-14-10)6-9-5-11(13)19-8-9/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyDMKBMZZLEQNRTO-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.22
Rot. Bonds7

About 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole

1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole (PubChem CID 66215353) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole
PubChem CID66215353
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H16BrN3O2S/c1-3-17-12(18-4-2)10-7-16(15-14-10)6-9-5-11(13)19-8-9/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyDMKBMZZLEQNRTO-UHFFFAOYSA-N
XLogP3.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole (CID 66215353) is 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole?
The InChIKey is DMKBMZZLEQNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-3-17-12(18-4-2)10-7-16(15-14-10)6-9-5-11(13)19-8-9/h5,7-8,12H,3-4,6H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole?
1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole has a molecular weight of 346.25 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-4-(diethoxymethyl)triazole is sourced from PubChem (CID 66215353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).