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

C22H26N4O2S2 — CID 126365928

IUPACN-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1C
InChIInChI=1S/C22H26N4O2S2/c1-15-5-8-17(9-6-15)12-29-13-20-24-25-22(26(20)3)30-14-21(27)23-18-11-16(2)7-10-19(18)28-4/h5-11H,12-14H2,1-4H3,(H,23,27)
InChIKeyOFBBNVZWPWEHNF-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.60
Rot. Bonds9

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

N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126365928) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126365928
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1C
InChIInChI=1S/C22H26N4O2S2/c1-15-5-8-17(9-6-15)12-29-13-20-24-25-22(26(20)3)30-14-21(27)23-18-11-16(2)7-10-19(18)28-4/h5-11H,12-14H2,1-4H3,(H,23,27)
InChIKeyOFBBNVZWPWEHNF-UHFFFAOYSA-N
XLogP4.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1287791
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2207150
N-(4-bromo-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363536
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 35395858
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 6495603
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126181442
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363448
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126363530
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365880
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7743103
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126347824
N-(2,4-dimethoxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013135

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126365928) is N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1C.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OFBBNVZWPWEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-15-5-8-17(9-6-15)12-29-13-20-24-25-22(26(20)3)30-14-21(27)23-18-11-16(2)7-10-19(18)28-4/h5-11H,12-14H2,1-4H3,(H,23,27).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 442.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).