(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide

C12H22N4O2 — CID 126433222

IUPAC(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide
SMILESCCO[C@@H](C)C(=O)NCCCn1nc(C)nc1C
InChIInChI=1S/C12H22N4O2/c1-5-18-9(2)12(17)13-7-6-8-16-11(4)14-10(3)15-16/h9H,5-8H2,1-4H3,(H,13,17)/t9-/m0/s1
InChIKeyFPOULDFMVRFZCP-VIFPVBQESA-N
MW254.33 g/mol
LogP0.83
Rot. Bonds7

About (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide

(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide (PubChem CID 126433222) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide
PubChem CID126433222
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide
SMILESCCO[C@@H](C)C(=O)NCCCn1nc(C)nc1C
InChIInChI=1S/C12H22N4O2/c1-5-18-9(2)12(17)13-7-6-8-16-11(4)14-10(3)15-16/h9H,5-8H2,1-4H3,(H,13,17)/t9-/m0/s1
InChIKeyFPOULDFMVRFZCP-VIFPVBQESA-N
XLogP0.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pentoxyacetamide
CID 126818812
2-isopropoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 131944819
N-ethyl-2-methoxy-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 173313754
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-yloxyacetamide
CID 48158747
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]morpholine-2-carboxamide
CID 55202676
2-butoxy-N-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)propanamide
CID 60284628
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]morpholine-2-carboxamide
CID 61737891
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
CID 61738910
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-2-ethoxypropan-1-amine
CID 63071590
2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63362429
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-piperidin-4-yloxyacetamide
CID 63875386
2-ethoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63999049

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide?
The IUPAC name of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide (CID 126433222) is (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide.
What is the SMILES notation for (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide?
The canonical SMILES for (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide is CCO[C@@H](C)C(=O)NCCCn1nc(C)nc1C.
What is the InChIKey of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide?
The InChIKey is FPOULDFMVRFZCP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-18-9(2)12(17)13-7-6-8-16-11(4)14-10(3)15-16/h9H,5-8H2,1-4H3,(H,13,17)/t9-/m0/s1.
What are the key properties of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide?
(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide has a molecular weight of 254.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide is sourced from PubChem (CID 126433222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).