N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide

C29H28N6O2S — CID 42485069

IUPACN-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESCOc1cccc(-n2c(CNC(=O)c3cccc(Cn4cccn4)c3)nnc2SCCc2ccccc2)c1
InChIInChI=1S/C29H28N6O2S/c1-37-26-13-6-12-25(19-26)35-27(32-33-29(35)38-17-14-22-8-3-2-4-9-22)20-30-28(36)24-11-5-10-23(18-24)21-34-16-7-15-31-34/h2-13,15-16,18-19H,14,17,20-21H2,1H3,(H,30,36)
InChIKeyVNLSFUMLQSSIOJ-UHFFFAOYSA-N
MW524.65 g/mol
LogP4.79
Rot. Bonds11

About N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide

N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 42485069) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID42485069
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC NameN-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESCOc1cccc(-n2c(CNC(=O)c3cccc(Cn4cccn4)c3)nnc2SCCc2ccccc2)c1
InChIInChI=1S/C29H28N6O2S/c1-37-26-13-6-12-25(19-26)35-27(32-33-29(35)38-17-14-22-8-3-2-4-9-22)20-30-28(36)24-11-5-10-23(18-24)21-34-16-7-15-31-34/h2-13,15-16,18-19H,14,17,20-21H2,1H3,(H,30,36)
InChIKeyVNLSFUMLQSSIOJ-UHFFFAOYSA-N
XLogP4.79
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 42432536
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 40826904
N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 3349121
4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4007113
N-[(4-methoxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724961

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide (CID 42485069) is N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide is COc1cccc(-n2c(CNC(=O)c3cccc(Cn4cccn4)c3)nnc2SCCc2ccccc2)c1.
What is the InChIKey of N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is VNLSFUMLQSSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-37-26-13-6-12-25(19-26)35-27(32-33-29(35)38-17-14-22-8-3-2-4-9-22)20-30-28(36)24-11-5-10-23(18-24)21-34-16-7-15-31-34/h2-13,15-16,18-19H,14,17,20-21H2,1H3,(H,30,36).
What are the key properties of N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide?
N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 524.65 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 42485069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).