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

C20H22N4O2S — CID 46616977

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-15(19(25)21-13-12-16-8-10-18(26-2)11-9-16)27-20-23-22-14-24(20)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,21,25)
InChIKeyBQLIUTJQODZPLY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.12
Rot. Bonds8

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

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46616977) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46616977
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-15(19(25)21-13-12-16-8-10-18(26-2)11-9-16)27-20-23-22-14-24(20)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,21,25)
InChIKeyBQLIUTJQODZPLY-UHFFFAOYSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 5029026
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 4796609
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
(2S)-N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2663307
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9308735
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46616977) is N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc(CCNC(=O)C(C)Sc2nncn2-c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BQLIUTJQODZPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15(19(25)21-13-12-16-8-10-18(26-2)11-9-16)27-20-23-22-14-24(20)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46616977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).