(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide

C10H18N4O2S — CID 95179138

IUPAC(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
SMILESCCn1c(CCNC(=O)[C@H](C)OC)n[nH]c1=S
InChIInChI=1S/C10H18N4O2S/c1-4-14-8(12-13-10(14)17)5-6-11-9(15)7(2)16-3/h7H,4-6H2,1-3H3,(H,11,15)(H,13,17)/t7-/m0/s1
InChIKeyKXBJHXVSQQEAFB-ZETCQYMHSA-N
MW258.35 g/mol
LogP0.65
Rot. Bonds6

About (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide

(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide (PubChem CID 95179138) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
PubChem CID95179138
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
SMILESCCn1c(CCNC(=O)[C@H](C)OC)n[nH]c1=S
InChIInChI=1S/C10H18N4O2S/c1-4-14-8(12-13-10(14)17)5-6-11-9(15)7(2)16-3/h7H,4-6H2,1-3H3,(H,11,15)(H,13,17)/t7-/m0/s1
InChIKeyKXBJHXVSQQEAFB-ZETCQYMHSA-N
XLogP0.65
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.65
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 (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide?
The IUPAC name of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide (CID 95179138) is (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide?
The canonical SMILES for (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide is CCn1c(CCNC(=O)[C@H](C)OC)n[nH]c1=S.
What is the InChIKey of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide?
The InChIKey is KXBJHXVSQQEAFB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-4-14-8(12-13-10(14)17)5-6-11-9(15)7(2)16-3/h7H,4-6H2,1-3H3,(H,11,15)(H,13,17)/t7-/m0/s1.
What are the key properties of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide?
(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide has a molecular weight of 258.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide is sourced from PubChem (CID 95179138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).