2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C21H23N5OS — CID 4814479

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC3CCCc4ccccc43)n2N)cc1
InChIInChI=1S/C21H23N5OS/c1-14-9-11-16(12-10-14)20-24-25-21(26(20)22)28-13-19(27)23-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18H,4,6,8,13,22H2,1H3,(H,23,27)
InChIKeyFZILIBZOSJRPQV-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.25
Rot. Bonds5

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 4814479) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID4814479
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC3CCCc4ccccc43)n2N)cc1
InChIInChI=1S/C21H23N5OS/c1-14-9-11-16(12-10-14)20-24-25-21(26(20)22)28-13-19(27)23-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18H,4,6,8,13,22H2,1H3,(H,23,27)
InChIKeyFZILIBZOSJRPQV-UHFFFAOYSA-N
XLogP3.25
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 4814479) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NC3CCCc4ccccc43)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is FZILIBZOSJRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-9-11-16(12-10-14)20-24-25-21(26(20)22)28-13-19(27)23-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18H,4,6,8,13,22H2,1H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 393.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 4814479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).