1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one

C16H20ClN3OS — CID 70494423

IUPAC1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCCSC(c1ccc(Cl)cc1)C(C(=O)C(C)C)c1ncn[nH]1
InChIInChI=1S/C16H20ClN3OS/c1-4-22-15(11-5-7-12(17)8-6-11)13(14(21)10(2)3)16-18-9-19-20-16/h5-10,13,15H,4H2,1-3H3,(H,18,19,20)
InChIKeyKDQGWAVRDLBGNQ-UHFFFAOYSA-N
MW337.88 g/mol
LogP4.26
Rot. Bonds7

About 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one

1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one (PubChem CID 70494423) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one
PubChem CID70494423
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCCSC(c1ccc(Cl)cc1)C(C(=O)C(C)C)c1ncn[nH]1
InChIInChI=1S/C16H20ClN3OS/c1-4-22-15(11-5-7-12(17)8-6-11)13(14(21)10(2)3)16-18-9-19-20-16/h5-10,13,15H,4H2,1-3H3,(H,18,19,20)
InChIKeyKDQGWAVRDLBGNQ-UHFFFAOYSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The IUPAC name of 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one (CID 70494423) is 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one is CCSC(c1ccc(Cl)cc1)C(C(=O)C(C)C)c1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The InChIKey is KDQGWAVRDLBGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-4-22-15(11-5-7-12(17)8-6-11)13(14(21)10(2)3)16-18-9-19-20-16/h5-10,13,15H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one?
1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one has a molecular weight of 337.88 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-ethylsulfanyl-4-methyl-2-(1H-1,2,4-triazol-5-yl)pentan-3-one is sourced from PubChem (CID 70494423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).