2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C22H33N5OS — CID 16512290

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCCC(c1nnc(SCC(=O)NC2CCCCC2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H33N5OS/c1-4-19(26(2)3)21-24-25-22(27(21)15-17-11-7-5-8-12-17)29-16-20(28)23-18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,4,6,9-10,13-16H2,1-3H3,(H,23,28)
InChIKeyDTYXFTDPMJUYNA-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.88
Rot. Bonds9

About 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 16512290) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID16512290
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCCC(c1nnc(SCC(=O)NC2CCCCC2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H33N5OS/c1-4-19(26(2)3)21-24-25-22(27(21)15-17-11-7-5-8-12-17)29-16-20(28)23-18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,4,6,9-10,13-16H2,1-3H3,(H,23,28)
InChIKeyDTYXFTDPMJUYNA-UHFFFAOYSA-N
XLogP3.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 16512290) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is CCC(c1nnc(SCC(=O)NC2CCCCC2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is DTYXFTDPMJUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-19(26(2)3)21-24-25-22(27(21)15-17-11-7-5-8-12-17)29-16-20(28)23-18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,4,6,9-10,13-16H2,1-3H3,(H,23,28).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 415.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 16512290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).