5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide

C17H16BrN5OS — CID 20862629

IUPAC5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
SMILESCSc1ccc(Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1
InChIInChI=1S/C17H16BrN5OS/c1-25-14-8-2-11(3-9-14)10-23-16(19)15(21-22-23)17(24)20-13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeySLRSGJNPKXNFRX-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.65
Rot. Bonds5

About 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide

5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide (PubChem CID 20862629) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
PubChem CID20862629
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
SMILESCSc1ccc(Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1
InChIInChI=1S/C17H16BrN5OS/c1-25-14-8-2-11(3-9-14)10-23-16(19)15(21-22-23)17(24)20-13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeySLRSGJNPKXNFRX-UHFFFAOYSA-N
XLogP3.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide (CID 20862629) is 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide is CSc1ccc(Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1.
What is the InChIKey of 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is SLRSGJNPKXNFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c1-25-14-8-2-11(3-9-14)10-23-16(19)15(21-22-23)17(24)20-13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 20862629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).