2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone

C21H23N3OS — CID 7914299

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CSc2n[nH]c(-c3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C21H23N3OS/c1-3-5-16-8-10-17(11-9-16)19(25)14-26-21-22-20(23-24-21)18-12-6-15(4-2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,22,23,24)
InChIKeyVHRBFRFVZMDMAZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.96
Rot. Bonds8

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone (PubChem CID 7914299) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
PubChem CID7914299
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CSc2n[nH]c(-c3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C21H23N3OS/c1-3-5-16-8-10-17(11-9-16)19(25)14-26-21-22-20(23-24-21)18-12-6-15(4-2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,22,23,24)
InChIKeyVHRBFRFVZMDMAZ-UHFFFAOYSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
N-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 4855500
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8884982
4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 7538378
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 17433213
1-(4-ethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2161868
1-(4-fluorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333109
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 17395719
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone (CID 7914299) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)CSc2n[nH]c(-c3ccc(CC)cc3)n2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
The InChIKey is VHRBFRFVZMDMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-3-5-16-8-10-17(11-9-16)19(25)14-26-21-22-20(23-24-21)18-12-6-15(4-2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone has a molecular weight of 365.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 7914299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).