2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C21H25N5O2S — CID 3819905

IUPAC2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)cc1C
InChIInChI=1S/C21H25N5O2S/c1-13(2)28-18-7-5-6-16(11-18)20-24-25-21(26(20)22)29-12-19(27)23-17-9-8-14(3)15(4)10-17/h5-11,13H,12,22H2,1-4H3,(H,23,27)
InChIKeyJPQKYRRZXKGYHJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.79
Rot. Bonds7

About 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 3819905) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID3819905
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)cc1C
InChIInChI=1S/C21H25N5O2S/c1-13(2)28-18-7-5-6-16(11-18)20-24-25-21(26(20)22)29-12-19(27)23-17-9-8-14(3)15(4)10-17/h5-11,13H,12,22H2,1-4H3,(H,23,27)
InChIKeyJPQKYRRZXKGYHJ-UHFFFAOYSA-N
XLogP3.79
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2041431
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 3391562
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2034480
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
N-(5-acetamido-2-methoxyphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2034640
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 9408192
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 3819905) is 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)cc1C.
What is the InChIKey of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is JPQKYRRZXKGYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13(2)28-18-7-5-6-16(11-18)20-24-25-21(26(20)22)29-12-19(27)23-17-9-8-14(3)15(4)10-17/h5-11,13H,12,22H2,1-4H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 3819905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).