1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C12H13N3O2S — CID 7896774

IUPAC1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOc1ccc(-c2nc(SCC(C)=O)n[nH]2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8(16)7-18-12-13-11(14-15-12)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyJOGIKVZOXNWLJD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.16
Rot. Bonds5

About 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 7896774) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID7896774
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOc1ccc(-c2nc(SCC(C)=O)n[nH]2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8(16)7-18-12-13-11(14-15-12)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyJOGIKVZOXNWLJD-UHFFFAOYSA-N
XLogP2.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 7896774) is 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is COc1ccc(-c2nc(SCC(C)=O)n[nH]2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is JOGIKVZOXNWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(16)7-18-12-13-11(14-15-12)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 263.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 7896774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).