N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H24N8OS — CID 651397

IUPACN-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIInChI=1S/C26H24N8OS/c1-18-10-9-11-19(2)24(18)27-23(35)17-36-26-30-28-22(34(26)21-14-7-4-8-15-21)16-33-31-25(29-32-33)20-12-5-3-6-13-20/h3-15H,16-17H2,1-2H3,(H,27,35)
InChIKeyXWJHRPZXVCPONV-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.32
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 651397) has the molecular formula C26H24N8OS and a molecular weight of 496.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID651397
Molecular FormulaC26H24N8OS
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIInChI=1S/C26H24N8OS/c1-18-10-9-11-19(2)24(18)27-23(35)17-36-26-30-28-22(34(26)21-14-7-4-8-15-21)16-33-31-25(29-32-33)20-12-5-3-6-13-20/h3-15H,16-17H2,1-2H3,(H,27,35)
InChIKeyXWJHRPZXVCPONV-UHFFFAOYSA-N
XLogP4.32
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 651397) is N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XWJHRPZXVCPONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8OS/c1-18-10-9-11-19(2)24(18)27-23(35)17-36-26-30-28-22(34(26)21-14-7-4-8-15-21)16-33-31-25(29-32-33)20-12-5-3-6-13-20/h3-15H,16-17H2,1-2H3,(H,27,35).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 651397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).