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

C18H18N4O3S — CID 666191

IUPAC2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)22-17(11-25-15-5-3-2-4-6-15)20-21-18(22)26-12-16(19)23/h2-10H,11-12H2,1H3,(H2,19,23)
InChIKeyLIJOMXMEGQSZBY-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.43
Rot. Bonds8

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

2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 666191) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID666191
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)22-17(11-25-15-5-3-2-4-6-15)20-21-18(22)26-12-16(19)23/h2-10H,11-12H2,1H3,(H2,19,23)
InChIKeyLIJOMXMEGQSZBY-UHFFFAOYSA-N
XLogP2.43
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 666191) is 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LIJOMXMEGQSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)22-17(11-25-15-5-3-2-4-6-15)20-21-18(22)26-12-16(19)23/h2-10H,11-12H2,1H3,(H2,19,23).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 666191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).