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

C19H20N4O3S — CID 644515

IUPAC2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)c1
InChIInChI=1S/C19H20N4O3S/c1-13-6-8-15(9-7-13)26-11-18-21-22-19(27-12-17(20)24)23(18)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H2,20,24)
InChIKeyILGUXWOWSQLHKA-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.74
Rot. Bonds8

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

2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 644515) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID644515
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)c1
InChIInChI=1S/C19H20N4O3S/c1-13-6-8-15(9-7-13)26-11-18-21-22-19(27-12-17(20)24)23(18)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H2,20,24)
InChIKeyILGUXWOWSQLHKA-UHFFFAOYSA-N
XLogP2.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 644515) is 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ILGUXWOWSQLHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-6-8-15(9-7-13)26-11-18-21-22-19(27-12-17(20)24)23(18)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H2,20,24).
What are the key properties of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 644515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).