2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one

C19H18ClN3O2S — CID 56529383

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(Sc1nncn1-c1cccc(Cl)c1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-3-17(18(24)13-7-9-16(25-2)10-8-13)26-19-22-21-12-23(19)15-6-4-5-14(20)11-15/h4-12,17H,3H2,1-2H3
InChIKeyDMESUQODYZZQAO-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.68
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one (PubChem CID 56529383) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
PubChem CID56529383
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(Sc1nncn1-c1cccc(Cl)c1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-3-17(18(24)13-7-9-16(25-2)10-8-13)26-19-22-21-12-23(19)15-6-4-5-14(20)11-15/h4-12,17H,3H2,1-2H3
InChIKeyDMESUQODYZZQAO-UHFFFAOYSA-N
XLogP4.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one with MolForge

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Related Compounds

1-(4-ethylphenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 18085602
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 25332329
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4787755
(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621505
(2R)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621507
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55524999
(2R)-1-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263029
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)propan-1-one
CID 102556553
(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 87011725

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one (CID 56529383) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one is CCC(Sc1nncn1-c1cccc(Cl)c1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is DMESUQODYZZQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-3-17(18(24)13-7-9-16(25-2)10-8-13)26-19-22-21-12-23(19)15-6-4-5-14(20)11-15/h4-12,17H,3H2,1-2H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 387.89 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 56529383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).