2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide

C21H20BrN7OS — CID 60514034

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCc1cccc(Cn2nccc2NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c1
InChIInChI=1S/C21H20BrN7OS/c1-14-5-4-6-15(11-14)12-28-18(9-10-24-28)25-19(30)13-31-21-27-26-20(29(21)23)16-7-2-3-8-17(16)22/h2-11H,12-13,23H2,1H3,(H,25,30)
InChIKeyPNHZFPHBNFZPNS-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.71
Rot. Bonds7

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 60514034) has the molecular formula C21H20BrN7OS and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID60514034
Molecular FormulaC21H20BrN7OS
Molecular Weight498.41 g/mol
Exact Mass497.06
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCc1cccc(Cn2nccc2NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c1
InChIInChI=1S/C21H20BrN7OS/c1-14-5-4-6-15(11-14)12-28-18(9-10-24-28)25-19(30)13-31-21-27-26-20(29(21)23)16-7-2-3-8-17(16)22/h2-11H,12-13,23H2,1H3,(H,25,30)
InChIKeyPNHZFPHBNFZPNS-UHFFFAOYSA-N
XLogP3.71
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 40930891
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
2-(1-ethylimidazol-2-yl)sulfanyl-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55868588
N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(2-methylpropylsulfanyl)acetamide
CID 55687689
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 33327168
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55843500
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methylphenyl)sulfanylacetamide
CID 52772463
2-diethoxyphosphoryl-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 139016394
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 40930755

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (CID 60514034) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is Cc1cccc(Cn2nccc2NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is PNHZFPHBNFZPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7OS/c1-14-5-4-6-15(11-14)12-28-18(9-10-24-28)25-19(30)13-31-21-27-26-20(29(21)23)16-7-2-3-8-17(16)22/h2-11H,12-13,23H2,1H3,(H,25,30).
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 498.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 60514034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).