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

C19H19ClN4O3S — CID 655024

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C19H19ClN4O3S/c1-24-17(11-27-14-6-4-3-5-7-14)22-23-19(24)28-12-18(25)21-15-10-13(20)8-9-16(15)26-2/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyCXHOEBIIZQLHDY-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.79
Rot. Bonds8

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

N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 655024) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID655024
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C19H19ClN4O3S/c1-24-17(11-27-14-6-4-3-5-7-14)22-23-19(24)28-12-18(25)21-15-10-13(20)8-9-16(15)26-2/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyCXHOEBIIZQLHDY-UHFFFAOYSA-N
XLogP3.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 655024) is N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CXHOEBIIZQLHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-24-17(11-27-14-6-4-3-5-7-14)22-23-19(24)28-12-18(25)21-15-10-13(20)8-9-16(15)26-2/h3-10H,11-12H2,1-2H3,(H,21,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.91 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 655024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).