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

C18H16ClN3OS — CID 55321628

IUPAC4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nncn1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H16ClN3OS/c19-15-8-4-9-16(12-15)22-13-20-21-18(22)24-11-5-10-17(23)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2
InChIKeyUTBCQQBKWXSFNM-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.68
Rot. Bonds7

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

4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (PubChem CID 55321628) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
PubChem CID55321628
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nncn1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H16ClN3OS/c19-15-8-4-9-16(12-15)22-13-20-21-18(22)24-11-5-10-17(23)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2
InChIKeyUTBCQQBKWXSFNM-UHFFFAOYSA-N
XLogP4.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (CID 55321628) is 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is O=C(CCCSc1nncn1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The InChIKey is UTBCQQBKWXSFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-15-8-4-9-16(12-15)22-13-20-21-18(22)24-11-5-10-17(23)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2.
What are the key properties of 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one has a molecular weight of 357.87 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 55321628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).