2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone

C15H20N4O2S — CID 155542079

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
SMILESCOc1cc(C(C)C)c(C(=O)CSc2n[nH]c(N)n2)cc1C
InChIInChI=1S/C15H20N4O2S/c1-8(2)10-6-13(21-4)9(3)5-11(10)12(20)7-22-15-17-14(16)18-19-15/h5-6,8H,7H2,1-4H3,(H3,16,17,18,19)
InChIKeyYKCJCADPLZPGQE-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.80
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone (PubChem CID 155542079) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
PubChem CID155542079
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
SMILESCOc1cc(C(C)C)c(C(=O)CSc2n[nH]c(N)n2)cc1C
InChIInChI=1S/C15H20N4O2S/c1-8(2)10-6-13(21-4)9(3)5-11(10)12(20)7-22-15-17-14(16)18-19-15/h5-6,8H,7H2,1-4H3,(H3,16,17,18,19)
InChIKeyYKCJCADPLZPGQE-UHFFFAOYSA-N
XLogP2.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone (CID 155542079) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone is COc1cc(C(C)C)c(C(=O)CSc2n[nH]c(N)n2)cc1C.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The InChIKey is YKCJCADPLZPGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-8(2)10-6-13(21-4)9(3)5-11(10)12(20)7-22-15-17-14(16)18-19-15/h5-6,8H,7H2,1-4H3,(H3,16,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone has a molecular weight of 320.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 155542079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).