6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide

C15H11BrN8O — CID 167842570

IUPAC6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)c1cc(Br)cc2n[nH]nc12
InChIInChI=1S/C15H11BrN8O/c16-9-6-11(14-12(7-9)18-22-21-14)15(25)17-10-3-1-8(2-4-10)5-13-19-23-24-20-13/h1-4,6-7H,5H2,(H,17,25)(H,18,21,22)(H,19,20,23,24)
InChIKeyXBPNDXIVYRGFFT-UHFFFAOYSA-N
MW399.21 g/mol
LogP2.08
Rot. Bonds4

About 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide

6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide (PubChem CID 167842570) has the molecular formula C15H11BrN8O and a molecular weight of 399.21 g/mol. Its IUPAC name is 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide
PubChem CID167842570
Molecular FormulaC15H11BrN8O
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Name6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)c1cc(Br)cc2n[nH]nc12
InChIInChI=1S/C15H11BrN8O/c16-9-6-11(14-12(7-9)18-22-21-14)15(25)17-10-3-1-8(2-4-10)5-13-19-23-24-20-13/h1-4,6-7H,5H2,(H,17,25)(H,18,21,22)(H,19,20,23,24)
InChIKeyXBPNDXIVYRGFFT-UHFFFAOYSA-N
XLogP2.08
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide
CID 166180087
6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide
CID 166180129
2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide
CID 14253821
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide
CID 14253811
2-(2,3-difluorophenyl)-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]acetamide
CID 71914595
4-bromo-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720188
N-(4-ethylphenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499439
(2R)-2-(5-chlorothiophen-2-yl)-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide
CID 97088649
(2S)-2-cycloheptyloxy-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide
CID 99585364
2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 115296846
N-(3-bromo-2H-indazol-5-yl)-6-methyl-2H-benzotriazole-5-carboxamide
CID 155128871
5-(4-fluorophenyl)-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]furan-2-carboxamide
CID 59654655

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide (CID 167842570) is 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide is O=C(Nc1ccc(Cc2nn[nH]n2)cc1)c1cc(Br)cc2n[nH]nc12.
What is the InChIKey of 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide?
The InChIKey is XBPNDXIVYRGFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN8O/c16-9-6-11(14-12(7-9)18-22-21-14)15(25)17-10-3-1-8(2-4-10)5-13-19-23-24-20-13/h1-4,6-7H,5H2,(H,17,25)(H,18,21,22)(H,19,20,23,24).
What are the key properties of 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide?
6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide has a molecular weight of 399.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 167842570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).