2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone

C20H17N5OS — CID 29027218

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(-c3cccc(-c4ccn[nH]4)c3)cc2)n[nH]1
InChIInChI=1S/C20H17N5OS/c1-13-22-20(25-23-13)27-12-19(26)15-7-5-14(6-8-15)16-3-2-4-17(11-16)18-9-10-21-24-18/h2-11H,12H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyCCYVIEZAGZDXNW-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.15
Rot. Bonds6

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone (PubChem CID 29027218) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone
PubChem CID29027218
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(-c3cccc(-c4ccn[nH]4)c3)cc2)n[nH]1
InChIInChI=1S/C20H17N5OS/c1-13-22-20(25-23-13)27-12-19(26)15-7-5-14(6-8-15)16-3-2-4-17(11-16)18-9-10-21-24-18/h2-11H,12H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyCCYVIEZAGZDXNW-UHFFFAOYSA-N
XLogP4.15
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
1-(9H-fluoren-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17449969
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42115468
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47046551
1-(2-methoxy-5-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47088425

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone (CID 29027218) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone is Cc1nc(SCC(=O)c2ccc(-c3cccc(-c4ccn[nH]4)c3)cc2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone?
The InChIKey is CCYVIEZAGZDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-22-20(25-23-13)27-12-19(26)15-7-5-14(6-8-15)16-3-2-4-17(11-16)18-9-10-21-24-18/h2-11H,12H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone has a molecular weight of 375.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone is sourced from PubChem (CID 29027218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).