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

C23H29N5OS — CID 16512236

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCC(c1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C23H29N5OS/c1-5-20(26(2)3)22-24-25-23(28(22)16-18-12-8-6-9-13-18)30-17-21(29)27(4)19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3
InChIKeyKCJIZPLIKPCKDS-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.09
Rot. Bonds9

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

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 16512236) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID16512236
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCC(c1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C23H29N5OS/c1-5-20(26(2)3)22-24-25-23(28(22)16-18-12-8-6-9-13-18)30-17-21(29)27(4)19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3
InChIKeyKCJIZPLIKPCKDS-UHFFFAOYSA-N
XLogP4.09
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
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-methyl-N-phenylacetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 16512236) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CCC(c1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is KCJIZPLIKPCKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-5-20(26(2)3)22-24-25-23(28(22)16-18-12-8-6-9-13-18)30-17-21(29)27(4)19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3.
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 423.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 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-methyl-N-phenylacetamide is sourced from PubChem (CID 16512236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).