N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H19BrN4OS — CID 46624680

IUPACN-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nncn2-c2ccccc2C)c(Br)c1
InChIInChI=1S/C19H19BrN4OS/c1-12-8-9-16(15(20)10-12)22-18(25)14(3)26-19-23-21-11-24(19)17-7-5-4-6-13(17)2/h4-11,14H,1-3H3,(H,22,25)
InChIKeyAKGXWWFZCKALQI-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.77
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46624680) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46624680
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nncn2-c2ccccc2C)c(Br)c1
InChIInChI=1S/C19H19BrN4OS/c1-12-8-9-16(15(20)10-12)22-18(25)14(3)26-19-23-21-11-24(19)17-7-5-4-6-13(17)2/h4-11,14H,1-3H3,(H,22,25)
InChIKeyAKGXWWFZCKALQI-UHFFFAOYSA-N
XLogP4.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236127
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031
N-(3-bromophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424142
N-(2,6-difluorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236132
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235611
(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462840
(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624369
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46624680) is N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nncn2-c2ccccc2C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AKGXWWFZCKALQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-12-8-9-16(15(20)10-12)22-18(25)14(3)26-19-23-21-11-24(19)17-7-5-4-6-13(17)2/h4-11,14H,1-3H3,(H,22,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 431.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46624680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).