N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide

C27H27BrN4O4 — CID 5179506

IUPACN-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H27BrN4O4/c1-4-34-24-15-19(16-25(35-5-2)26(24)36-6-3)27(33)30-21-11-13-22(14-12-21)32-23(17-29-31-32)18-7-9-20(28)10-8-18/h7-17H,4-6H2,1-3H3,(H,30,33)
InChIKeyRVJLYEBNSKSYFO-UHFFFAOYSA-N
MW551.44 g/mol
LogP6.15
Rot. Bonds10

About N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide

N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide (PubChem CID 5179506) has the molecular formula C27H27BrN4O4 and a molecular weight of 551.44 g/mol. Its IUPAC name is N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide
PubChem CID5179506
Molecular FormulaC27H27BrN4O4
Molecular Weight551.44 g/mol
Exact Mass550.12
IUPAC NameN-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H27BrN4O4/c1-4-34-24-15-19(16-25(35-5-2)26(24)36-6-3)27(33)30-21-11-13-22(14-12-21)32-23(17-29-31-32)18-7-9-20(28)10-8-18/h7-17H,4-6H2,1-3H3,(H,30,33)
InChIKeyRVJLYEBNSKSYFO-UHFFFAOYSA-N
XLogP6.15
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4607440
N-(4-bromophenyl)-4-(5-methyltriazol-1-yl)benzamide
CID 16648820
N-(4-chlorophenyl)-4-[5-(4-methylphenyl)triazol-1-yl]benzamide
CID 16652238
propyl 4-[[4-[5-(4-fluorophenyl)triazol-1-yl]benzoyl]amino]benzoate
CID 16652359
4-fluoro-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]benzamide
CID 4172115
4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1027010
N-(4-chlorophenyl)-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
CID 16652313
3,4,5-triethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 3861196
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
3,4,5-triethoxy-N-[3-methyl-4-(tetrazol-1-yl)phenyl]benzamide
CID 46569736
3-bromo-4,5-diethoxy-N-(4-ethylphenyl)benzamide
CID 3960539

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide (CID 5179506) is N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide?
The InChIKey is RVJLYEBNSKSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4/c1-4-34-24-15-19(16-25(35-5-2)26(24)36-6-3)27(33)30-21-11-13-22(14-12-21)32-23(17-29-31-32)18-7-9-20(28)10-8-18/h7-17H,4-6H2,1-3H3,(H,30,33).
What are the key properties of N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide?
N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide has a molecular weight of 551.44 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 5179506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).