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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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).