1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide

C18H17BrN4O2 — CID 2150357

IUPAC1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C18H17BrN4O2/c1-3-25-16-10-6-14(7-11-16)20-18(24)17-12(2)23(22-21-17)15-8-4-13(19)5-9-15/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeyMFTZHEIMFPJWNF-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.99
Rot. Bonds5

About 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide

1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 2150357) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID2150357
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C18H17BrN4O2/c1-3-25-16-10-6-14(7-11-16)20-18(24)17-12(2)23(22-21-17)15-8-4-13(19)5-9-15/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeyMFTZHEIMFPJWNF-UHFFFAOYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-phenyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17014853
N-(4-ethoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 7184521
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
1-(4-ethoxyphenyl)-N-(2-ethyl-6-methylphenyl)-5-methyltriazole-4-carboxamide
CID 16649287
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902884
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55878500
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-(2-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6493760
1-(4-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858245

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 2150357) is 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide is CCOc1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is MFTZHEIMFPJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-3-25-16-10-6-14(7-11-16)20-18(24)17-12(2)23(22-21-17)15-8-4-13(19)5-9-15/h4-11H,3H2,1-2H3,(H,20,24).
What are the key properties of 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 2150357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).