2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C20H21ClN4O2S — CID 118985381

IUPAC2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2c(COc3ccc(Cl)cc3)nnn2C)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-14-3-5-15(6-4-14)11-22-19(26)13-28-20-18(23-24-25(20)2)12-27-17-9-7-16(21)8-10-17/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyMNZHFBNPYIOLIF-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.76
Rot. Bonds8

About 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 118985381) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID118985381
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2c(COc3ccc(Cl)cc3)nnn2C)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-14-3-5-15(6-4-14)11-22-19(26)13-28-20-18(23-24-25(20)2)12-27-17-9-7-16(21)8-10-17/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyMNZHFBNPYIOLIF-UHFFFAOYSA-N
XLogP3.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2662806
N-[(4-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633574
5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole
CID 118985357
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 18569168
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660048
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636657
N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955116
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 50773707
ethyl 2-[5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387371
N-[(4-chlorophenyl)methyl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733133

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 118985381) is 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2c(COc3ccc(Cl)cc3)nnn2C)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is MNZHFBNPYIOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14-3-5-15(6-4-14)11-22-19(26)13-28-20-18(23-24-25(20)2)12-27-17-9-7-16(21)8-10-17/h3-10H,11-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 118985381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).