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

C18H16N8OS — CID 9361371

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(-n3cnnn3)cc2)n1-c1ccccc1
InChIInChI=1S/C18H16N8OS/c1-13-21-22-18(26(13)16-5-3-2-4-6-16)28-11-17(27)20-14-7-9-15(10-8-14)25-12-19-23-24-25/h2-10,12H,11H2,1H3,(H,20,27)
InChIKeyCBRXNSGDKSKMCT-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.28
Rot. Bonds6

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

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide (PubChem CID 9361371) has the molecular formula C18H16N8OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
PubChem CID9361371
Molecular FormulaC18H16N8OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(-n3cnnn3)cc2)n1-c1ccccc1
InChIInChI=1S/C18H16N8OS/c1-13-21-22-18(26(13)16-5-3-2-4-6-16)28-11-17(27)20-14-7-9-15(10-8-14)25-12-19-23-24-25/h2-10,12H,11H2,1H3,(H,20,27)
InChIKeyCBRXNSGDKSKMCT-UHFFFAOYSA-N
XLogP2.28
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 90480631
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 4517056
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 34549176
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140956
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25332402
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 34549774
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2570978

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide (CID 9361371) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(-n3cnnn3)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
The InChIKey is CBRXNSGDKSKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8OS/c1-13-21-22-18(26(13)16-5-3-2-4-6-16)28-11-17(27)20-14-7-9-15(10-8-14)25-12-19-23-24-25/h2-10,12H,11H2,1H3,(H,20,27).
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide has a molecular weight of 392.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 9361371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).