1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide

C21H23BrN4O2 — CID 55873737

IUPAC1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)c2cccc(OC(C)C)c2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C21H23BrN4O2/c1-13(2)28-19-10-5-7-16(11-19)14(3)23-21(27)20-15(4)26(25-24-20)18-9-6-8-17(22)12-18/h5-14H,1-4H3,(H,23,27)
InChIKeySUWMRLSUIWUKBA-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.62
Rot. Bonds6

About 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 55873737) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID55873737
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)c2cccc(OC(C)C)c2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C21H23BrN4O2/c1-13(2)28-19-10-5-7-16(11-19)14(3)23-21(27)20-15(4)26(25-24-20)18-9-6-8-17(22)12-18/h5-14H,1-4H3,(H,23,27)
InChIKeySUWMRLSUIWUKBA-UHFFFAOYSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide (CID 55873737) is 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide is Cc1c(C(=O)NC(C)c2cccc(OC(C)C)c2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is SUWMRLSUIWUKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-13(2)28-19-10-5-7-16(11-19)14(3)23-21(27)20-15(4)26(25-24-20)18-9-6-8-17(22)12-18/h5-14H,1-4H3,(H,23,27).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 55873737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).