2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

C22H22ClN7OS — CID 42928911

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1cc(C)n(-c2nnc(SC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)n2N)n1
InChIInChI=1S/C22H22ClN7OS/c1-13-9-10-17(12-18(13)23)25-20(31)19(16-7-5-4-6-8-16)32-22-27-26-21(29(22)24)30-15(3)11-14(2)28-30/h4-12,19H,24H2,1-3H3,(H,25,31)
InChIKeyKFNCZELNJARCRR-UHFFFAOYSA-N
MW467.99 g/mol
LogP4.23
Rot. Bonds6

About 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (PubChem CID 42928911) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
PubChem CID42928911
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1cc(C)n(-c2nnc(SC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)n2N)n1
InChIInChI=1S/C22H22ClN7OS/c1-13-9-10-17(12-18(13)23)25-20(31)19(16-7-5-4-6-8-16)32-22-27-26-21(29(22)24)30-15(3)11-14(2)28-30/h4-12,19H,24H2,1-3H3,(H,25,31)
InChIKeyKFNCZELNJARCRR-UHFFFAOYSA-N
XLogP4.23
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55476677
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55476737
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 51237183
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426440
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 55426430
N-(3-chloro-4-methylphenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4855825
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 42963704
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2427044
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 8628966
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 21000009
3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine
CID 55637807

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-chloro-4-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (CID 42928911) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide is Cc1cc(C)n(-c2nnc(SC(C(=O)Nc3ccc(C)c(Cl)c3)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-chloro-4-methylphenyl)-2-phenylacetamide?
The InChIKey is KFNCZELNJARCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-13-9-10-17(12-18(13)23)25-20(31)19(16-7-5-4-6-8-16)32-22-27-26-21(29(22)24)30-15(3)11-14(2)28-30/h4-12,19H,24H2,1-3H3,(H,25,31).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide has a molecular weight of 467.99 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-chloro-4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 42928911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).