2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide

C25H28N4O3S — CID 2078185

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCC1CCCCC1
InChIInChI=1S/C25H28N4O3S/c30-23(26-14-18-7-3-1-4-8-18)16-33-25-28-27-24(20-9-5-2-6-10-20)29(25)15-19-11-12-21-22(13-19)32-17-31-21/h2,5-6,9-13,18H,1,3-4,7-8,14-17H2,(H,26,30)
InChIKeyNTVBLTDSHWSYMA-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.51
Rot. Bonds8

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide

2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide (PubChem CID 2078185) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
PubChem CID2078185
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCC1CCCCC1
InChIInChI=1S/C25H28N4O3S/c30-23(26-14-18-7-3-1-4-8-18)16-33-25-28-27-24(20-9-5-2-6-10-20)29(25)15-19-11-12-21-22(13-19)32-17-31-21/h2,5-6,9-13,18H,1,3-4,7-8,14-17H2,(H,26,30)
InChIKeyNTVBLTDSHWSYMA-UHFFFAOYSA-N
XLogP4.51
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2080795
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2680807
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2647907
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680776
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 29170580
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2400732
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41118994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide (CID 2078185) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCC1CCCCC1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is NTVBLTDSHWSYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-23(26-14-18-7-3-1-4-8-18)16-33-25-28-27-24(20-9-5-2-6-10-20)29(25)15-19-11-12-21-22(13-19)32-17-31-21/h2,5-6,9-13,18H,1,3-4,7-8,14-17H2,(H,26,30).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 2078185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).