3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

C21H28N4O2S — CID 42936194

IUPAC3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1nnc(CCC(N)=O)n1C1CC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N4O2S/c1-13(19(27)14-5-7-15(8-6-14)21(2,3)4)28-20-24-23-18(12-11-17(22)26)25(20)16-9-10-16/h5-8,13,16H,9-12H2,1-4H3,(H2,22,26)
InChIKeyMBCDBGOALYPENB-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.69
Rot. Bonds8

About 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 42936194) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
PubChem CID42936194
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1nnc(CCC(N)=O)n1C1CC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N4O2S/c1-13(19(27)14-5-7-15(8-6-14)21(2,3)4)28-20-24-23-18(12-11-17(22)26)25(20)16-9-10-16/h5-8,13,16H,9-12H2,1-4H3,(H2,22,26)
InChIKeyMBCDBGOALYPENB-UHFFFAOYSA-N
XLogP3.69
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (CID 42936194) is 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is CC(Sc1nnc(CCC(N)=O)n1C1CC1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is MBCDBGOALYPENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13(19(27)14-5-7-15(8-6-14)21(2,3)4)28-20-24-23-18(12-11-17(22)26)25(20)16-9-10-16/h5-8,13,16H,9-12H2,1-4H3,(H2,22,26).
What are the key properties of 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 400.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 42936194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).