3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C21H30N4O2S — CID 55385710

IUPAC3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1cc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c(C)c(C)c1C
InChIInChI=1S/C21H30N4O2S/c1-12(2)10-25-20(8-7-19(22)27)23-24-21(25)28-11-18(26)17-9-13(3)14(4)15(5)16(17)6/h9,12H,7-8,10-11H2,1-6H3,(H2,22,27)
InChIKeyVSEJWRCTGAMVPV-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.56
Rot. Bonds9

About 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 55385710) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID55385710
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1cc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c(C)c(C)c1C
InChIInChI=1S/C21H30N4O2S/c1-12(2)10-25-20(8-7-19(22)27)23-24-21(25)28-11-18(26)17-9-13(3)14(4)15(5)16(17)6/h9,12H,7-8,10-11H2,1-6H3,(H2,22,27)
InChIKeyVSEJWRCTGAMVPV-UHFFFAOYSA-N
XLogP3.56
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 55385710) is 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c(C)c(C)c1C.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is VSEJWRCTGAMVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-12(2)10-25-20(8-7-19(22)27)23-24-21(25)28-11-18(26)17-9-13(3)14(4)15(5)16(17)6/h9,12H,7-8,10-11H2,1-6H3,(H2,22,27).
What are the key properties of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 402.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55385710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).