N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H29N5O2S — CID 17047751

IUPACN-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C27H29N5O2S/c1-19-9-11-21(12-10-19)28-18-25-30-31-27(32(25)22-7-5-4-6-8-22)35-16-15-26(33)29-24-14-13-23(34-3)17-20(24)2/h4-14,17,28H,15-16,18H2,1-3H3,(H,29,33)
InChIKeyRGTHVBWHGWIVRR-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.63
Rot. Bonds10

About N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17047751) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17047751
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C27H29N5O2S/c1-19-9-11-21(12-10-19)28-18-25-30-31-27(32(25)22-7-5-4-6-8-22)35-16-15-26(33)29-24-14-13-23(34-3)17-20(24)2/h4-14,17,28H,15-16,18H2,1-3H3,(H,29,33)
InChIKeyRGTHVBWHGWIVRR-UHFFFAOYSA-N
XLogP5.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337326
3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17337399
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
N-benzyl-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047753
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 17047794
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
N-(furan-2-ylmethyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047759
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 995224
2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1136253
3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1082119

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17047751) is N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)CCSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RGTHVBWHGWIVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-19-9-11-21(12-10-19)28-18-25-30-31-27(32(25)22-7-5-4-6-8-22)35-16-15-26(33)29-24-14-13-23(34-3)17-20(24)2/h4-14,17,28H,15-16,18H2,1-3H3,(H,29,33).
What are the key properties of N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 487.63 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17047751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).