(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

C12H13N3O2S — CID 8706583

IUPAC(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8(18-12-13-7-14-15-12)11(16)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3,(H,13,14,15)/t8-/m0/s1
InChIKeyQMOBEPYXIIJHBJ-QMMMGPOBSA-N
MW263.32 g/mol
LogP2.18
Rot. Bonds5

About (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (PubChem CID 8706583) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
PubChem CID8706583
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8(18-12-13-7-14-15-12)11(16)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3,(H,13,14,15)/t8-/m0/s1
InChIKeyQMOBEPYXIIJHBJ-QMMMGPOBSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (CID 8706583) is (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Sc2ncn[nH]2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The InChIKey is QMOBEPYXIIJHBJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(18-12-13-7-14-15-12)11(16)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3,(H,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one has a molecular weight of 263.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is sourced from PubChem (CID 8706583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).