N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H23ClN4O2S — CID 3169651

IUPACN-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C28H23ClN4O2S/c1-19-14-15-21(16-24(19)29)30-27(34)18-36-28-32-31-26(33(28)22-10-3-2-4-11-22)17-35-25-13-7-9-20-8-5-6-12-23(20)25/h2-16H,17-18H2,1H3,(H,30,34)
InChIKeyMUBRCJWDOLIOTB-UHFFFAOYSA-N
MW515.04 g/mol
LogP6.69
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3169651) has the molecular formula C28H23ClN4O2S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3169651
Molecular FormulaC28H23ClN4O2S
Molecular Weight515.04 g/mol
Exact Mass514.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C28H23ClN4O2S/c1-19-14-15-21(16-24(19)29)30-27(34)18-36-28-32-31-26(33(28)22-10-3-2-4-11-22)17-35-25-13-7-9-20-8-5-6-12-23(20)25/h2-16H,17-18H2,1H3,(H,30,34)
InChIKeyMUBRCJWDOLIOTB-UHFFFAOYSA-N
XLogP6.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.04
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166921
N-(2-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137456
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 50875898
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925320
N-(3-acetylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079670
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1176792
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169857

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3169651) is N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MUBRCJWDOLIOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O2S/c1-19-14-15-21(16-24(19)29)30-27(34)18-36-28-32-31-26(33(28)22-10-3-2-4-11-22)17-35-25-13-7-9-20-8-5-6-12-23(20)25/h2-16H,17-18H2,1H3,(H,30,34).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 515.04 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3169651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).