N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C14H25N5O3S — CID 8580479

IUPACN-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCn1c(SCC(=O)N(C)CC(=O)NC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C14H25N5O3S/c1-6-7-19-12(22)16-17-13(19)23-9-11(21)18(5)8-10(20)15-14(2,3)4/h6-9H2,1-5H3,(H,15,20)(H,16,22)
InChIKeyCZFOMAZBEOYMAN-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.45
Rot. Bonds7

About N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 8580479) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID8580479
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC NameN-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCn1c(SCC(=O)N(C)CC(=O)NC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C14H25N5O3S/c1-6-7-19-12(22)16-17-13(19)23-9-11(21)18(5)8-10(20)15-14(2,3)4/h6-9H2,1-5H3,(H,15,20)(H,16,22)
InChIKeyCZFOMAZBEOYMAN-UHFFFAOYSA-N
XLogP0.45
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 8580479) is N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is CCCn1c(SCC(=O)N(C)CC(=O)NC(C)(C)C)n[nH]c1=O.
What is the InChIKey of N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is CZFOMAZBEOYMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-6-7-19-12(22)16-17-13(19)23-9-11(21)18(5)8-10(20)15-14(2,3)4/h6-9H2,1-5H3,(H,15,20)(H,16,22).
What are the key properties of N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 343.45 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 8580479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).