N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23ClN4O2S — CID 126345198

IUPACN-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1
InChIInChI=1S/C21H23ClN4O2S/c1-4-26-20(15(3)28-17-8-6-5-7-9-17)24-25-21(26)29-13-19(27)23-16-11-10-14(2)18(22)12-16/h5-12,15H,4,13H2,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyDRJVBIQRTXFCKD-OAHLLOKOSA-N
MW430.96 g/mol
LogP5.13
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126345198) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126345198
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1
InChIInChI=1S/C21H23ClN4O2S/c1-4-26-20(15(3)28-17-8-6-5-7-9-17)24-25-21(26)29-13-19(27)23-16-11-10-14(2)18(22)12-16/h5-12,15H,4,13H2,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyDRJVBIQRTXFCKD-OAHLLOKOSA-N
XLogP5.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126173572
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3908257
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40715243
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17305687
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1312903
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17306017
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870208
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19637302
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19641195
2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126178291

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126345198) is N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DRJVBIQRTXFCKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-4-26-20(15(3)28-17-8-6-5-7-9-17)24-25-21(26)29-13-19(27)23-16-11-10-14(2)18(22)12-16/h5-12,15H,4,13H2,1-3H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.96 g/mol, XLogP of 5.13, 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-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126345198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).