N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H22N4OS — CID 42970718

IUPACN-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-4-15-25-19(17-11-7-5-8-12-17)22-23-21(25)27-16(2)20(26)24(3)18-13-9-6-10-14-18/h4-14,16H,1,15H2,2-3H3
InChIKeyBYJMJWQFMBXUPW-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.27
Rot. Bonds7

About N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42970718) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42970718
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-4-15-25-19(17-11-7-5-8-12-17)22-23-21(25)27-16(2)20(26)24(3)18-13-9-6-10-14-18/h4-14,16H,1,15H2,2-3H3
InChIKeyBYJMJWQFMBXUPW-UHFFFAOYSA-N
XLogP4.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 7239968
(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40740680
(2S)-N,N-dimethyl-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7715341
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112782143
(2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7210317
1-(4-ethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112774898
(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2482921
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
(2S)-1-(4-methoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168932

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42970718) is N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)N(C)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BYJMJWQFMBXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-4-15-25-19(17-11-7-5-8-12-17)22-23-21(25)27-16(2)20(26)24(3)18-13-9-6-10-14-18/h4-14,16H,1,15H2,2-3H3.
What are the key properties of N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 378.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42970718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).