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

C20H21N5O2S — CID 134038781

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nncn2-c2ccccc2)c(C)c1
InChIInChI=1S/C20H21N5O2S/c1-13-9-10-17(14(2)11-13)22-19(27)23-18(26)15(3)28-20-24-21-12-25(20)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H2,22,23,26,27)
InChIKeyJRNMJVCIZVSQMV-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.71
Rot. Bonds5

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

N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 134038781) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID134038781
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nncn2-c2ccccc2)c(C)c1
InChIInChI=1S/C20H21N5O2S/c1-13-9-10-17(14(2)11-13)22-19(27)23-18(26)15(3)28-20-24-21-12-25(20)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H2,22,23,26,27)
InChIKeyJRNMJVCIZVSQMV-UHFFFAOYSA-N
XLogP3.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651668
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 24651805
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940
N-[(2,4-dimethylphenyl)carbamoyl]-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropanamide
CID 46529920
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651656
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624680
(2S)-N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2663307

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 134038781) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nncn2-c2ccccc2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JRNMJVCIZVSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-9-10-17(14(2)11-13)22-19(27)23-18(26)15(3)28-20-24-21-12-25(20)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H2,22,23,26,27).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 395.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 134038781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).