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

C18H14N4OS — CID 2547336

IUPAC1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H14N4OS/c23-17(15-10-19-16-9-5-4-8-14(15)16)11-24-18-21-20-12-22(18)13-6-2-1-3-7-13/h1-10,12,19H,11H2
InChIKeyNVIIABHYCMJZOC-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.72
Rot. Bonds5

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

1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2547336) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2547336
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H14N4OS/c23-17(15-10-19-16-9-5-4-8-14(15)16)11-24-18-21-20-12-22(18)13-6-2-1-3-7-13/h1-10,12,19H,11H2
InChIKeyNVIIABHYCMJZOC-UHFFFAOYSA-N
XLogP3.72
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
1-(1H-indol-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2078186
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 30309363
1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2972997
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)ethanone
CID 7661487
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910
1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4307031
2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45392159

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2547336) is 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nncn1-c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NVIIABHYCMJZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c23-17(15-10-19-16-9-5-4-8-14(15)16)11-24-18-21-20-12-22(18)13-6-2-1-3-7-13/h1-10,12,19H,11H2.
What are the key properties of 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 334.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2547336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).