2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

C23H28N4O2S — CID 40579299

IUPAC2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C23H28N4O2S/c1-16(2)12-18-8-10-19(11-9-18)17(3)25-22(28)14-30-23-26-24-15-27(23)20-6-5-7-21(13-20)29-4/h5-11,13,15-17H,12,14H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyURPINZPPDLMOFS-KRWDZBQOSA-N
MW424.57 g/mol
LogP4.44
Rot. Bonds9

About 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (PubChem CID 40579299) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
PubChem CID40579299
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C23H28N4O2S/c1-16(2)12-18-8-10-19(11-9-18)17(3)25-22(28)14-30-23-26-24-15-27(23)20-6-5-7-21(13-20)29-4/h5-11,13,15-17H,12,14H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyURPINZPPDLMOFS-KRWDZBQOSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 25340389
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 17454404
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
2-(3-methoxyphenyl)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 42997257
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46470535
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8592298
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423616
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
N-(2,3-dimethylphenyl)-2-[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17437938

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (CID 40579299) is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is COc1cccc(-n2cnnc2SCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The InChIKey is URPINZPPDLMOFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16(2)12-18-8-10-19(11-9-18)17(3)25-22(28)14-30-23-26-24-15-27(23)20-6-5-7-21(13-20)29-4/h5-11,13,15-17H,12,14H2,1-4H3,(H,25,28)/t17-/m0/s1.
What are the key properties of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 40579299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).