5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide

C20H22BrN5O3 — CID 18578877

IUPAC5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(Cc3ccc(Br)cc3)c2N)cc1OC
InChIInChI=1S/C20H22BrN5O3/c1-28-16-8-5-13(11-17(16)29-2)9-10-23-20(27)18-19(22)26(25-24-18)12-14-3-6-15(21)7-4-14/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)
InChIKeyKAZRUIAUJBSJNP-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.66
Rot. Bonds8

About 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide

5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 18578877) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID18578877
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Name5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(Cc3ccc(Br)cc3)c2N)cc1OC
InChIInChI=1S/C20H22BrN5O3/c1-28-16-8-5-13(11-17(16)29-2)9-10-23-20(27)18-19(22)26(25-24-18)12-14-3-6-15(21)7-4-14/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)
InChIKeyKAZRUIAUJBSJNP-UHFFFAOYSA-N
XLogP2.66
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862640
5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 3240122
5-amino-1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 6498365
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
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CID 22589914
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853746
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
5-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 15994186
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78885111
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 3070848

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide (CID 18578877) is 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(Cc3ccc(Br)cc3)c2N)cc1OC.
What is the InChIKey of 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is KAZRUIAUJBSJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-28-16-8-5-13(11-17(16)29-2)9-10-23-20(27)18-19(22)26(25-24-18)12-14-3-6-15(21)7-4-14/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27).
What are the key properties of 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 18578877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).