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

C25H27N5O2S — CID 5307104

IUPACN-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-7-5-9-22(18(17)2)26-24(31)16-33-25-28-27-23(15-20-8-6-14-29(20)3)30(25)19-10-12-21(32-4)13-11-19/h5-14H,15-16H2,1-4H3,(H,26,31)
InChIKeyQWSCNSOBQQTZBN-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.55
Rot. Bonds8

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

N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307104) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307104
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-7-5-9-22(18(17)2)26-24(31)16-33-25-28-27-23(15-20-8-6-14-29(20)3)30(25)19-10-12-21(32-4)13-11-19/h5-14H,15-16H2,1-4H3,(H,26,31)
InChIKeyQWSCNSOBQQTZBN-UHFFFAOYSA-N
XLogP4.55
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307104) is N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QWSCNSOBQQTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-7-5-9-22(18(17)2)26-24(31)16-33-25-28-27-23(15-20-8-6-14-29(20)3)30(25)19-10-12-21(32-4)13-11-19/h5-14H,15-16H2,1-4H3,(H,26,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).