N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H26N4O2S — CID 17303486

IUPACN-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C1CC1c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-3-14-28-23(21-15-20(21)17-8-6-5-7-9-17)26-27-24(28)31-16-22(29)25-18-10-12-19(13-11-18)30-4-2/h3,5-13,20-21H,1,4,14-16H2,2H3,(H,25,29)
InChIKeyBCKXFFKQLZZGIK-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.86
Rot. Bonds10

About N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17303486) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17303486
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C1CC1c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-3-14-28-23(21-15-20(21)17-8-6-5-7-9-17)26-27-24(28)31-16-22(29)25-18-10-12-19(13-11-18)30-4-2/h3,5-13,20-21H,1,4,14-16H2,2H3,(H,25,29)
InChIKeyBCKXFFKQLZZGIK-UHFFFAOYSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27527784
2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 28741257
N-(4-ethoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732081
N-(4-ethoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 979038
N-(4-ethoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 45009165
2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3911590
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19638127
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 2202561
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
N-(4-ethoxyphenyl)-2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126101069

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17303486) is N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C1CC1c1ccccc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BCKXFFKQLZZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-3-14-28-23(21-15-20(21)17-8-6-5-7-9-17)26-27-24(28)31-16-22(29)25-18-10-12-19(13-11-18)30-4-2/h3,5-13,20-21H,1,4,14-16H2,2H3,(H,25,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17303486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).