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

C20H23N5O4S — CID 2120188

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2N)cc1
InChIInChI=1S/C20H23N5O4S/c1-27-15-7-5-14(6-8-15)19-23-24-20(25(19)21)30-12-18(26)22-11-13-4-9-16(28-2)17(10-13)29-3/h4-10H,11-12,21H2,1-3H3,(H,22,26)
InChIKeyYYYHANXPKPPLFZ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.09
Rot. Bonds9

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 2120188) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID2120188
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2N)cc1
InChIInChI=1S/C20H23N5O4S/c1-27-15-7-5-14(6-8-15)19-23-24-20(25(19)21)30-12-18(26)22-11-13-4-9-16(28-2)17(10-13)29-3/h4-10H,11-12,21H2,1-3H3,(H,22,26)
InChIKeyYYYHANXPKPPLFZ-UHFFFAOYSA-N
XLogP2.09
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 2120188) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is YYYHANXPKPPLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-27-15-7-5-14(6-8-15)19-23-24-20(25(19)21)30-12-18(26)22-11-13-4-9-16(28-2)17(10-13)29-3/h4-10H,11-12,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2120188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).