2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide

C19H19ClN4O2S — CID 56524643

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CSCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H19ClN4O2S/c1-26-16-8-4-14(5-9-16)19-22-17(23-24-19)10-21-18(25)12-27-11-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyUYHQPPLTIHWTPD-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.68
Rot. Bonds8

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 56524643) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID56524643
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CSCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H19ClN4O2S/c1-26-16-8-4-14(5-9-16)19-22-17(23-24-19)10-21-18(25)12-27-11-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyUYHQPPLTIHWTPD-UHFFFAOYSA-N
XLogP3.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylpropanamide
CID 56524266
5-(4-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 56527832
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56524759
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524762
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 56524362
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524367
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
3-(2,3-dichlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56523967

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (CID 56524643) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is COc1ccc(-c2n[nH]c(CNC(=O)CSCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is UYHQPPLTIHWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-26-16-8-4-14(5-9-16)19-22-17(23-24-19)10-21-18(25)12-27-11-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 56524643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).