2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

C19H21N5O3S — CID 662439

IUPAC2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
InChIInChI=1S/C19H21N5O3S/c1-12-7-8-16(27-3)15(9-12)21-17(25)11-28-19-23-22-18(24(19)20)13-5-4-6-14(10-13)26-2/h4-10H,11,20H2,1-3H3,(H,21,25)
InChIKeyPYCGUGIONBMUON-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.72
Rot. Bonds7

About 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 662439) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID662439
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
InChIInChI=1S/C19H21N5O3S/c1-12-7-8-16(27-3)15(9-12)21-17(25)11-28-19-23-22-18(24(19)20)13-5-4-6-14(10-13)26-2/h4-10H,11,20H2,1-3H3,(H,21,25)
InChIKeyPYCGUGIONBMUON-UHFFFAOYSA-N
XLogP2.72
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 662439) is 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is PYCGUGIONBMUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-7-8-16(27-3)15(9-12)21-17(25)11-28-19-23-22-18(24(19)20)13-5-4-6-14(10-13)26-2/h4-10H,11,20H2,1-3H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.72, 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-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).