1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide

C20H18BrN7O — CID 55874489

IUPAC1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(-n3cncn3)cc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H18BrN7O/c1-13(15-6-8-17(9-7-15)27-12-22-11-23-27)24-20(29)19-14(2)28(26-25-19)18-5-3-4-16(21)10-18/h3-13H,1-2H3,(H,24,29)
InChIKeyWQTJHYDHGAMFNC-UHFFFAOYSA-N
MW452.32 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide (PubChem CID 55874489) has the molecular formula C20H18BrN7O and a molecular weight of 452.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide
PubChem CID55874489
Molecular FormulaC20H18BrN7O
Molecular Weight452.32 g/mol
Exact Mass451.08
IUPAC Name1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(-n3cncn3)cc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H18BrN7O/c1-13(15-6-8-17(9-7-15)27-12-22-11-23-27)24-20(29)19-14(2)28(26-25-19)18-5-3-4-16(21)10-18/h3-13H,1-2H3,(H,24,29)
InChIKeyWQTJHYDHGAMFNC-UHFFFAOYSA-N
XLogP3.41
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
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CID 32710267
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1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
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1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
3-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide (CID 55874489) is 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide is Cc1c(C(=O)NC(C)c2ccc(-n3cncn3)cc2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide?
The InChIKey is WQTJHYDHGAMFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O/c1-13(15-6-8-17(9-7-15)27-12-22-11-23-27)24-20(29)19-14(2)28(26-25-19)18-5-3-4-16(21)10-18/h3-13H,1-2H3,(H,24,29).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide has a molecular weight of 452.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 55874489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).