N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H26N4O2S — CID 7455842

IUPACN-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]c1=O
InChIInChI=1S/C17H26N4O2S/c1-2-3-21-15(23)19-20-16(21)24-10-14(22)18-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyMKSIWYUSELUWPE-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.16
Rot. Bonds6

About N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7455842) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7455842
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC NameN-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]c1=O
InChIInChI=1S/C17H26N4O2S/c1-2-3-21-15(23)19-20-16(21)24-10-14(22)18-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyMKSIWYUSELUWPE-UHFFFAOYSA-N
XLogP2.16
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7455842) is N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]c1=O.
What is the InChIKey of N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MKSIWYUSELUWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-2-3-21-15(23)19-20-16(21)24-10-14(22)18-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-10H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 350.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7455842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).