N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C11H20N4O2S — CID 46522128

IUPACN-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)COC
InChIInChI=1S/C11H20N4O2S/c1-4-5-9-13-14-11(18)15(9)6-10(16)12-8(2)7-17-3/h8H,4-7H2,1-3H3,(H,12,16)(H,14,18)
InChIKeyQQQZYYYIWYCFKM-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.04
Rot. Bonds7

About N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46522128) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID46522128
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC NameN-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)COC
InChIInChI=1S/C11H20N4O2S/c1-4-5-9-13-14-11(18)15(9)6-10(16)12-8(2)7-17-3/h8H,4-7H2,1-3H3,(H,12,16)(H,14,18)
InChIKeyQQQZYYYIWYCFKM-UHFFFAOYSA-N
XLogP1.04
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 46522128) is N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC(C)COC.
What is the InChIKey of N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is QQQZYYYIWYCFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-4-5-9-13-14-11(18)15(9)6-10(16)12-8(2)7-17-3/h8H,4-7H2,1-3H3,(H,12,16)(H,14,18).
What are the key properties of N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 272.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46522128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).