4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

C30H27N5O2S — CID 91634825

IUPAC4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1cccc(-c2nnc(SCc3ccc(C(=O)NCc4ccncc4)cc3)n2Cc2ccccc2)c1
InChIInChI=1S/C30H27N5O2S/c1-37-27-9-5-8-26(18-27)28-33-34-30(35(28)20-23-6-3-2-4-7-23)38-21-24-10-12-25(13-11-24)29(36)32-19-22-14-16-31-17-15-22/h2-18H,19-21H2,1H3,(H,32,36)
InChIKeyWMNVCHJMNSSWPZ-UHFFFAOYSA-N
MW521.65 g/mol
LogP5.62
Rot. Bonds10

About 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 91634825) has the molecular formula C30H27N5O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID91634825
Molecular FormulaC30H27N5O2S
Molecular Weight521.65 g/mol
Exact Mass521.19
IUPAC Name4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1cccc(-c2nnc(SCc3ccc(C(=O)NCc4ccncc4)cc3)n2Cc2ccccc2)c1
InChIInChI=1S/C30H27N5O2S/c1-37-27-9-5-8-26(18-27)28-33-34-30(35(28)20-23-6-3-2-4-7-23)38-21-24-10-12-25(13-11-24)29(36)32-19-22-14-16-31-17-15-22/h2-18H,19-21H2,1H3,(H,32,36)
InChIKeyWMNVCHJMNSSWPZ-UHFFFAOYSA-N
XLogP5.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810899
N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
4-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 83284343
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634205
5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 33354404
N-cyclopropyl-4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46134903
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 26403344
3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 83288670
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7722235
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42669655

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 91634825) is 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is COc1cccc(-c2nnc(SCc3ccc(C(=O)NCc4ccncc4)cc3)n2Cc2ccccc2)c1.
What is the InChIKey of 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is WMNVCHJMNSSWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2S/c1-37-27-9-5-8-26(18-27)28-33-34-30(35(28)20-23-6-3-2-4-7-23)38-21-24-10-12-25(13-11-24)29(36)32-19-22-14-16-31-17-15-22/h2-18H,19-21H2,1H3,(H,32,36).
What are the key properties of 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 521.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 91634825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).