2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone

C20H21N3OS — CID 43040664

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCCc1nc(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C20H21N3OS/c1-4-17-21-20(23-22-17)25-19(16-11-7-14(3)8-12-16)18(24)15-9-5-13(2)6-10-15/h5-12,19H,4H2,1-3H3,(H,21,22,23)
InChIKeyAVLPIOZGHNHSKE-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.70
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone (PubChem CID 43040664) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
PubChem CID43040664
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCCc1nc(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C20H21N3OS/c1-4-17-21-20(23-22-17)25-19(16-11-7-14(3)8-12-16)18(24)15-9-5-13(2)6-10-15/h5-12,19H,4H2,1-3H3,(H,21,22,23)
InChIKeyAVLPIOZGHNHSKE-UHFFFAOYSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone with MolForge

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Related Compounds

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 2640722
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51318159
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 24600607
(2R)-1,2-bis(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820386
1-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735673
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 134038518
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
N-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318164
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 18286837
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 134000058

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone (CID 43040664) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone is CCc1nc(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The InChIKey is AVLPIOZGHNHSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-4-17-21-20(23-22-17)25-19(16-11-7-14(3)8-12-16)18(24)15-9-5-13(2)6-10-15/h5-12,19H,4H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone has a molecular weight of 351.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone is sourced from PubChem (CID 43040664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).