2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C19H20N4O2S — CID 992657

IUPAC2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-22(2)17(25)13-26-19-21-20-18(15-10-6-7-11-16(15)24)23(19)12-14-8-4-3-5-9-14/h3-11,24H,12-13H2,1-2H3
InChIKeyYVRNYSNTPKWKQF-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.88
Rot. Bonds6

About 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 992657) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID992657
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-22(2)17(25)13-26-19-21-20-18(15-10-6-7-11-16(15)24)23(19)12-14-8-4-3-5-9-14/h3-11,24H,12-13H2,1-2H3
InChIKeyYVRNYSNTPKWKQF-UHFFFAOYSA-N
XLogP2.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.88
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-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 992657) is 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is YVRNYSNTPKWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-22(2)17(25)13-26-19-21-20-18(15-10-6-7-11-16(15)24)23(19)12-14-8-4-3-5-9-14/h3-11,24H,12-13H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 368.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 992657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).