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

C26H27N5O3S — CID 24559213

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H27N5O3S/c1-17-5-8-21(9-6-17)31-24(20-11-13-27-14-12-20)29-30-26(31)35-18(2)25(32)28-16-19-7-10-22(33-3)23(15-19)34-4/h5-15,18H,16H2,1-4H3,(H,28,32)
InChIKeyCYEJWSZZMWELJY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.45
Rot. Bonds9

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

N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24559213) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24559213
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H27N5O3S/c1-17-5-8-21(9-6-17)31-24(20-11-13-27-14-12-20)29-30-26(31)35-18(2)25(32)28-16-19-7-10-22(33-3)23(15-19)34-4/h5-15,18H,16H2,1-4H3,(H,28,32)
InChIKeyCYEJWSZZMWELJY-UHFFFAOYSA-N
XLogP4.45
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559216
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51234880
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559223
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500119
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235906
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40795849

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24559213) is N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(CNC(=O)C(C)Sc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CYEJWSZZMWELJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-5-8-21(9-6-17)31-24(20-11-13-27-14-12-20)29-30-26(31)35-18(2)25(32)28-16-19-7-10-22(33-3)23(15-19)34-4/h5-15,18H,16H2,1-4H3,(H,28,32).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 489.60 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24559213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).