2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid

C17H13BrN8O2 — CID 58318577

IUPAC2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cccc(Br)c4)nn3)c2)n1
InChIInChI=1S/C17H13BrN8O2/c18-14-3-1-2-11(4-14)8-25-9-15(20-23-25)12-5-13(7-19-6-12)17-21-24-26(22-17)10-16(27)28/h1-7,9H,8,10H2,(H,27,28)
InChIKeyASPZUFQMWMFGMY-UHFFFAOYSA-N
MW441.25 g/mol
LogP1.89
Rot. Bonds6

About 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid

2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid (PubChem CID 58318577) has the molecular formula C17H13BrN8O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid
PubChem CID58318577
Molecular FormulaC17H13BrN8O2
Molecular Weight441.25 g/mol
Exact Mass440.03
IUPAC Name2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cccc(Br)c4)nn3)c2)n1
InChIInChI=1S/C17H13BrN8O2/c18-14-3-1-2-11(4-14)8-25-9-15(20-23-25)12-5-13(7-19-6-12)17-21-24-26(22-17)10-16(27)28/h1-7,9H,8,10H2,(H,27,28)
InChIKeyASPZUFQMWMFGMY-UHFFFAOYSA-N
XLogP1.89
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
5-[1-[(3-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-(4-hydroxyphenyl)triazol-1-yl]acetic acid
CID 86117889
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
1-benzyltriazole-4-carbonyl chloride
CID 87720228

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid (CID 58318577) is 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cccc(Br)c4)nn3)c2)n1.
What is the InChIKey of 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid?
The InChIKey is ASPZUFQMWMFGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN8O2/c18-14-3-1-2-11(4-14)8-25-9-15(20-23-25)12-5-13(7-19-6-12)17-21-24-26(22-17)10-16(27)28/h1-7,9H,8,10H2,(H,27,28).
What are the key properties of 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid?
2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid has a molecular weight of 441.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58318577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).