2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone

C15H13N3OS — CID 735666

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
SMILESCc1nc(SCC(=O)c2cccc3ccccc23)n[nH]1
InChIInChI=1S/C15H13N3OS/c1-10-16-15(18-17-10)20-9-14(19)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyUWHLPCMKDBYVKV-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.24
Rot. Bonds4

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone (PubChem CID 735666) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
PubChem CID735666
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
SMILESCc1nc(SCC(=O)c2cccc3ccccc23)n[nH]1
InChIInChI=1S/C15H13N3OS/c1-10-16-15(18-17-10)20-9-14(19)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyUWHLPCMKDBYVKV-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
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-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42115468
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410
1-(2-methoxy-5-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47088425
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
1-(9H-fluoren-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17449969
N-(3-methylphenyl)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 18140096
1-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897798
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone
CID 29027218

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone (CID 735666) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone is Cc1nc(SCC(=O)c2cccc3ccccc23)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone?
The InChIKey is UWHLPCMKDBYVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-16-15(18-17-10)20-9-14(19)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone has a molecular weight of 283.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone is sourced from PubChem (CID 735666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).