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

C18H18N4OS — CID 2640722

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2n[nH]c(N)n2)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N4OS/c1-11-3-7-13(8-4-11)15(23)16(14-9-5-12(2)6-10-14)24-18-20-17(19)21-22-18/h3-10,16H,1-2H3,(H3,19,20,21,22)/t16-/m0/s1
InChIKeyXSZREDAAWALXRH-INIZCTEOSA-N
MW338.44 g/mol
LogP3.72
Rot. Bonds5

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

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone (PubChem CID 2640722) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
PubChem CID2640722
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2n[nH]c(N)n2)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N4OS/c1-11-3-7-13(8-4-11)15(23)16(14-9-5-12(2)6-10-14)24-18-20-17(19)21-22-18/h3-10,16H,1-2H3,(H3,19,20,21,22)/t16-/m0/s1
InChIKeyXSZREDAAWALXRH-INIZCTEOSA-N
XLogP3.72
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 43040664
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7698044
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate
CID 154754322
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 40803651
(2R)-1,2-bis(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820386
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
(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
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 40647144
N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 17475506
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone
CID 2115674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone (CID 2640722) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone is Cc1ccc(C(=O)[C@@H](Sc2n[nH]c(N)n2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The InChIKey is XSZREDAAWALXRH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-3-7-13(8-4-11)15(23)16(14-9-5-12(2)6-10-14)24-18-20-17(19)21-22-18/h3-10,16H,1-2H3,(H3,19,20,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone is sourced from PubChem (CID 2640722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).