1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C14H11N3OS — CID 735701

IUPAC1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1cccc2ccccc12
InChIInChI=1S/C14H11N3OS/c18-13(8-19-14-15-9-16-17-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9H,8H2,(H,15,16,17)
InChIKeyWMOKIGDYVZTHKR-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.93
Rot. Bonds4

About 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 735701) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID735701
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1cccc2ccccc12
InChIInChI=1S/C14H11N3OS/c18-13(8-19-14-15-9-16-17-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9H,8H2,(H,15,16,17)
InChIKeyWMOKIGDYVZTHKR-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
1-(4-fluorophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 696302
5-[(1-naphthylmethyl)sulfanyl]-1H-1,2,4-triazole
CID 719016
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 735701) is 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is WMOKIGDYVZTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13(8-19-14-15-9-16-17-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9H,8H2,(H,15,16,17).
What are the key properties of 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 269.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 735701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).