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

C26H27N5OS — CID 83288590

IUPAC4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc(-n2c(SCc3ccc(C(=O)NCc4ccncc4)cc3)nnc2C(C)C)cc1
InChIInChI=1S/C26H27N5OS/c1-18(2)24-29-30-26(31(24)23-10-4-19(3)5-11-23)33-17-21-6-8-22(9-7-21)25(32)28-16-20-12-14-27-15-13-20/h4-15,18H,16-17H2,1-3H3,(H,28,32)
InChIKeyHDRWRIZSKRPNQM-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.32
Rot. Bonds8

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

4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 83288590) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID83288590
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc(-n2c(SCc3ccc(C(=O)NCc4ccncc4)cc3)nnc2C(C)C)cc1
InChIInChI=1S/C26H27N5OS/c1-18(2)24-29-30-26(31(24)23-10-4-19(3)5-11-23)33-17-21-6-8-22(9-7-21)25(32)28-16-20-12-14-27-15-13-20/h4-15,18H,16-17H2,1-3H3,(H,28,32)
InChIKeyHDRWRIZSKRPNQM-UHFFFAOYSA-N
XLogP5.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718340
(4-ethylpiperazin-1-yl)-[4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
CID 83288585
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 4037714
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810688
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-cyclopropyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810691
4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718333
4-N-(4-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047754
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[(2R)-butan-2-yl]-4-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301586

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 83288590) is 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is Cc1ccc(-n2c(SCc3ccc(C(=O)NCc4ccncc4)cc3)nnc2C(C)C)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is HDRWRIZSKRPNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-18(2)24-29-30-26(31(24)23-10-4-19(3)5-11-23)33-17-21-6-8-22(9-7-21)25(32)28-16-20-12-14-27-15-13-20/h4-15,18H,16-17H2,1-3H3,(H,28,32).
What are the key properties of 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 457.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 83288590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).