N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21ClN4O2S — CID 33164843

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)CSc1nncn1-c1ccc(C)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-14-4-7-17(8-5-14)25-13-22-23-20(25)28-12-19(26)24(2)11-15-10-16(21)6-9-18(15)27-3/h4-10,13H,11-12H2,1-3H3
InChIKeyBIGLKJXAELQKMJ-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.99
Rot. Bonds7

About N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 33164843) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID33164843
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)CSc1nncn1-c1ccc(C)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-14-4-7-17(8-5-14)25-13-22-23-20(25)28-12-19(26)24(2)11-15-10-16(21)6-9-18(15)27-3/h4-10,13H,11-12H2,1-3H3
InChIKeyBIGLKJXAELQKMJ-UHFFFAOYSA-N
XLogP3.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37492503
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 46546350
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 55535169
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-pyridin-4-ylsulfanylacetamide
CID 51073326
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
N-[(3-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78766371
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 40568616
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 33164843) is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1CN(C)C(=O)CSc1nncn1-c1ccc(C)cc1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BIGLKJXAELQKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14-4-7-17(8-5-14)25-13-22-23-20(25)28-12-19(26)24(2)11-15-10-16(21)6-9-18(15)27-3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 33164843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).