N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide

C21H24N4OS — CID 42756224

IUPACN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCC(=O)NCc1nnc(SCc2ccccc2C)n1-c1ccc(C)cc1
InChIInChI=1S/C21H24N4OS/c1-4-20(26)22-13-19-23-24-21(25(19)18-11-9-15(2)10-12-18)27-14-17-8-6-5-7-16(17)3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyHIDJKPHUFHWIMH-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.20
Rot. Bonds7

About N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide

N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide (PubChem CID 42756224) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
PubChem CID42756224
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCC(=O)NCc1nnc(SCc2ccccc2C)n1-c1ccc(C)cc1
InChIInChI=1S/C21H24N4OS/c1-4-20(26)22-13-19-23-24-21(25(19)18-11-9-15(2)10-12-18)27-14-17-8-6-5-7-16(17)3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyHIDJKPHUFHWIMH-UHFFFAOYSA-N
XLogP4.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
CID 1065050
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
3,3-dimethyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 1064935
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185
1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 42756190
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
CID 42753478
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 4037714

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide?
The IUPAC name of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide (CID 42756224) is N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide?
The canonical SMILES for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide is CCC(=O)NCc1nnc(SCc2ccccc2C)n1-c1ccc(C)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide?
The InChIKey is HIDJKPHUFHWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-4-20(26)22-13-19-23-24-21(25(19)18-11-9-15(2)10-12-18)27-14-17-8-6-5-7-16(17)3/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide?
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide has a molecular weight of 380.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide is sourced from PubChem (CID 42756224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).