2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C20H20N8OS — CID 652620

IUPAC2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N8OS/c1-2-27-17(13-28-25-19(23-26-28)15-9-5-3-6-10-15)22-24-20(27)30-14-18(29)21-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,29)
InChIKeyPFEMVQSQHVSTDC-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.73
Rot. Bonds8

About 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 652620) has the molecular formula C20H20N8OS and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID652620
Molecular FormulaC20H20N8OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC Name2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N8OS/c1-2-27-17(13-28-25-19(23-26-28)15-9-5-3-6-10-15)22-24-20(27)30-14-18(29)21-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,29)
InChIKeyPFEMVQSQHVSTDC-UHFFFAOYSA-N
XLogP2.73
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 652620) is 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is PFEMVQSQHVSTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8OS/c1-2-27-17(13-28-25-19(23-26-28)15-9-5-3-6-10-15)22-24-20(27)30-14-18(29)21-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,29).
What are the key properties of 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 420.50 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 652620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).