1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide

C22H21BrN6O2 — CID 55870676

IUPAC1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1C(NC(=O)c1nnn(-c2cccc(Br)c2)c1C)c1nccn1C
InChIInChI=1S/C22H21BrN6O2/c1-14-19(26-27-29(14)16-8-6-7-15(23)13-16)22(30)25-20(21-24-11-12-28(21)2)17-9-4-5-10-18(17)31-3/h4-13,20H,1-3H3,(H,25,30)
InChIKeyFKVXFLQOHHDHCH-UHFFFAOYSA-N
MW481.35 g/mol
LogP3.60
Rot. Bonds6

About 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 55870676) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID55870676
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Name1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1C(NC(=O)c1nnn(-c2cccc(Br)c2)c1C)c1nccn1C
InChIInChI=1S/C22H21BrN6O2/c1-14-19(26-27-29(14)16-8-6-7-15(23)13-16)22(30)25-20(21-24-11-12-28(21)2)17-9-4-5-10-18(17)31-3/h4-13,20H,1-3H3,(H,25,30)
InChIKeyFKVXFLQOHHDHCH-UHFFFAOYSA-N
XLogP3.60
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-bromophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide
CID 55870546
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
3-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzamide
CID 51269549
3-fluoro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 40939583
4-fluoro-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269372
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 47014744
3-(difluoromethoxy)-4-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55759400
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 16668817
2-(2-methoxyphenoxy)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51269439
4-ethyl-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methylthiophene-2-carboxamide
CID 55454281
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfinylbenzamide
CID 51269524
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboxamide
CID 55590525

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide (CID 55870676) is 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide is COc1ccccc1C(NC(=O)c1nnn(-c2cccc(Br)c2)c1C)c1nccn1C.
What is the InChIKey of 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is FKVXFLQOHHDHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c1-14-19(26-27-29(14)16-8-6-7-15(23)13-16)22(30)25-20(21-24-11-12-28(21)2)17-9-4-5-10-18(17)31-3/h4-13,20H,1-3H3,(H,25,30).
What are the key properties of 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 481.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55870676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).