2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide

C22H23N9OS — CID 55493158

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)n2N)n1
InChIInChI=1S/C22H23N9OS/c1-13-10-14(2)31(28-13)21-26-27-22(30(21)24)33-12-19(32)25-20-18(11-23)15(3)16(4)29(20)17-8-6-5-7-9-17/h5-10H,12,24H2,1-4H3,(H,25,32)
InChIKeyUDNVKLKFLNGZCP-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.80
Rot. Bonds6

About 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide (PubChem CID 55493158) has the molecular formula C22H23N9OS and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
PubChem CID55493158
Molecular FormulaC22H23N9OS
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)n2N)n1
InChIInChI=1S/C22H23N9OS/c1-13-10-14(2)31(28-13)21-26-27-22(30(21)24)33-12-19(32)25-20-18(11-23)15(3)16(4)29(20)17-8-6-5-7-9-17/h5-10H,12,24H2,1-4H3,(H,25,32)
InChIKeyUDNVKLKFLNGZCP-UHFFFAOYSA-N
XLogP2.80
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16591063
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 16601908
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16592423
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16597754
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16599531
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595824
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595768
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55493206
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 112815792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide (CID 55493158) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide?
The InChIKey is UDNVKLKFLNGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9OS/c1-13-10-14(2)31(28-13)21-26-27-22(30(21)24)33-12-19(32)25-20-18(11-23)15(3)16(4)29(20)17-8-6-5-7-9-17/h5-10H,12,24H2,1-4H3,(H,25,32).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide has a molecular weight of 461.56 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide is sourced from PubChem (CID 55493158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).