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

C23H21N5OS — CID 1136207

IUPACN-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C23H21N5OS/c29-21(25-14-18-8-3-1-4-9-18)17-30-23-27-26-22(20-12-7-13-24-15-20)28(23)16-19-10-5-2-6-11-19/h1-13,15H,14,16-17H2,(H,25,29)
InChIKeyDXPWKYWIHJGXGM-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.80
Rot. Bonds8

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

N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1136207) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1136207
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC NameN-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C23H21N5OS/c29-21(25-14-18-8-3-1-4-9-18)17-30-23-27-26-22(20-12-7-13-24-15-20)28(23)16-19-10-5-2-6-11-19/h1-13,15H,14,16-17H2,(H,25,29)
InChIKeyDXPWKYWIHJGXGM-UHFFFAOYSA-N
XLogP3.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-fluorophenyl)acetamide
CID 1994361
3-(Cinnamylthio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2034924
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1136207) is N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DXPWKYWIHJGXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c29-21(25-14-18-8-3-1-4-9-18)17-30-23-27-26-22(20-12-7-13-24-15-20)28(23)16-19-10-5-2-6-11-19/h1-13,15H,14,16-17H2,(H,25,29).
What are the key properties of N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1136207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).