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

C25H22N8OS — CID 653074

IUPACN-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1
InChIInChI=1S/C25H22N8OS/c1-18-9-8-12-20(15-18)26-23(34)17-35-25-29-27-22(33(25)21-13-6-3-7-14-21)16-32-30-24(28-31-32)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3,(H,26,34)
InChIKeyVIGDAAHABGHEOX-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.01
Rot. Bonds8

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

N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653074) has the molecular formula C25H22N8OS and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653074
Molecular FormulaC25H22N8OS
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC NameN-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1
InChIInChI=1S/C25H22N8OS/c1-18-9-8-12-20(15-18)26-23(34)17-35-25-29-27-22(33(25)21-13-6-3-7-14-21)16-32-30-24(28-31-32)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3,(H,26,34)
InChIKeyVIGDAAHABGHEOX-UHFFFAOYSA-N
XLogP4.01
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653074) is N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VIGDAAHABGHEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8OS/c1-18-9-8-12-20(15-18)26-23(34)17-35-25-29-27-22(33(25)21-13-6-3-7-14-21)16-32-30-24(28-31-32)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3,(H,26,34).
What are the key properties of N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).