4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide

C20H19BrN4O2 — CID 16652457

IUPAC4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN4O2/c21-16-7-3-14(4-8-16)19-13-23-24-25(19)17-9-5-15(6-10-17)20(26)22-12-18-2-1-11-27-18/h3-10,13,18H,1-2,11-12H2,(H,22,26)
InChIKeyNNLMFBZCSFSELV-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.61
Rot. Bonds5

About 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide

4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 16652457) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID16652457
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN4O2/c21-16-7-3-14(4-8-16)19-13-23-24-25(19)17-9-5-15(6-10-17)20(26)22-12-18-2-1-11-27-18/h3-10,13,18H,1-2,11-12H2,(H,22,26)
InChIKeyNNLMFBZCSFSELV-UHFFFAOYSA-N
XLogP3.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 46642626
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 20918075
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44762278
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92873032
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 16652457) is 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is NNLMFBZCSFSELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c21-16-7-3-14(4-8-16)19-13-23-24-25(19)17-9-5-15(6-10-17)20(26)22-12-18-2-1-11-27-18/h3-10,13,18H,1-2,11-12H2,(H,22,26).
What are the key properties of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 427.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 16652457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).