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

C18H18N4O3S — CID 1147086

IUPAC2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-5-6-10-15(14)25-11-17-20-21-18(26-12-16(19)23)22(17)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,19,23)
InChIKeyZHRVPGIKLMFMHI-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.43
Rot. Bonds8

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

2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1147086) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1147086
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-5-6-10-15(14)25-11-17-20-21-18(26-12-16(19)23)22(17)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,19,23)
InChIKeyZHRVPGIKLMFMHI-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-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1147086) is 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZHRVPGIKLMFMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-9-5-6-10-15(14)25-11-17-20-21-18(26-12-16(19)23)22(17)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,19,23).
What are the key properties of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-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-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1147086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).