1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone

C18H20ClN3OS — CID 40532355

IUPAC1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1C(C)(C)C
InChIInChI=1S/C18H20ClN3OS/c1-12(23)16-20-22(14-9-7-13(19)8-10-14)17(15-6-5-11-24-15)21(16)18(2,3)4/h5-11,17H,1-4H3/t17-/m0/s1
InChIKeyGYPGQSKFTLTBHQ-KRWDZBQOSA-N
MW361.90 g/mol
LogP4.92
Rot. Bonds3

About 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone

1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 40532355) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID40532355
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1C(C)(C)C
InChIInChI=1S/C18H20ClN3OS/c1-12(23)16-20-22(14-9-7-13(19)8-10-14)17(15-6-5-11-24-15)21(16)18(2,3)4/h5-11,17H,1-4H3/t17-/m0/s1
InChIKeyGYPGQSKFTLTBHQ-KRWDZBQOSA-N
XLogP4.92
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(dimethylamino)phenyl)-1-phenyl-5-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethanone
CID 3309627
1-(1-(4-chlorophenyl)-4-phenyl-5-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethanone
CID 3859611
N-{4-[3-acetyl-1-(4-chlorophenyl)-5-(3-methyl-2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide
CID 4248869
1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone
CID 2898097
1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 5222768
1-[1-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-5-(2-thienyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 3825166
1-[(3S)-4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 1716215
1-[(3R)-4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 1716216
1-[2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone
CID 11839164
1-[(3S)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone
CID 40796766
1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone
CID 40796767
3-Acetyl-4-(tert-butyl)-1-(4-chlorophenyl)-5-(2-thienyl)-1,2,4-triazoline
CID 3491550

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 40532355) is 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1C(C)(C)C.
What is the InChIKey of 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is GYPGQSKFTLTBHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-12(23)16-20-22(14-9-7-13(19)8-10-14)17(15-6-5-11-24-15)21(16)18(2,3)4/h5-11,17H,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 361.90 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 40532355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).