N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide

C11H18N4O2S — CID 97051361

IUPACN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide
SMILESCn1c(CNC(=O)C[C@H]2CCCCO2)n[nH]c1=S
InChIInChI=1S/C11H18N4O2S/c1-15-9(13-14-11(15)18)7-12-10(16)6-8-4-2-3-5-17-8/h8H,2-7H2,1H3,(H,12,16)(H,14,18)/t8-/m1/s1
InChIKeyOXXUJDXULJZKNR-MRVPVSSYSA-N
MW270.36 g/mol
LogP1.05
Rot. Bonds4

About N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide

N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide (PubChem CID 97051361) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide
PubChem CID97051361
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide
SMILESCn1c(CNC(=O)C[C@H]2CCCCO2)n[nH]c1=S
InChIInChI=1S/C11H18N4O2S/c1-15-9(13-14-11(15)18)7-12-10(16)6-8-4-2-3-5-17-8/h8H,2-7H2,1H3,(H,12,16)(H,14,18)/t8-/m1/s1
InChIKeyOXXUJDXULJZKNR-MRVPVSSYSA-N
XLogP1.05
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(oxolan-2-yl)acetamide
CID 78928233
N-(2-methoxyethyl)-2-(oxan-2-yl)acetamide
CID 110407614
2-(oxan-2-yl)-N-pentylacetamide
CID 110415818
4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 63952162
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 99697012
N-[(2-methoxyphenyl)methyl]-2-(oxan-2-yl)acetamide
CID 110410171
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
N-(2-amino-2-ethylbutyl)-2-(oxan-2-yl)acetamide
CID 81483834
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(oxan-2-yl)acetamide
CID 110625410
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133
N-(2-acetamidoethyl)-2-(oxolan-2-yl)acetamide
CID 110696614

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide?
The IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide (CID 97051361) is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide.
What is the SMILES notation for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide?
The canonical SMILES for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide is Cn1c(CNC(=O)C[C@H]2CCCCO2)n[nH]c1=S.
What is the InChIKey of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide?
The InChIKey is OXXUJDXULJZKNR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-15-9(13-14-11(15)18)7-12-10(16)6-8-4-2-3-5-17-8/h8H,2-7H2,1H3,(H,12,16)(H,14,18)/t8-/m1/s1.
What are the key properties of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide?
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide has a molecular weight of 270.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide is sourced from PubChem (CID 97051361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).