2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide

C14H18N4O2S — CID 91791842

IUPAC2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide
SMILESCOC(C(=O)NCCSc1n[nH]c(C)n1)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10-16-14(18-17-10)21-9-8-15-13(19)12(20-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyIIGGVMGLSCPLNK-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.71
Rot. Bonds7

About 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide

2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide (PubChem CID 91791842) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide
PubChem CID91791842
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide
SMILESCOC(C(=O)NCCSc1n[nH]c(C)n1)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10-16-14(18-17-10)21-9-8-15-13(19)12(20-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyIIGGVMGLSCPLNK-UHFFFAOYSA-N
XLogP1.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 136728323
2-methoxy-N-[2-(6-methyl-2-pyridinyl)ethyl]-2-phenylacetamide
CID 90651915
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridazine-4-carboxamide
CID 131944118
2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 91761141
N-[2-(ethylamino)ethyl]-2-methoxy-2-phenylacetamide
CID 62658579
(2S)-2-methoxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-phenylacetamide
CID 125176822
2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylacetamide
CID 77097676
(2S)-2-methoxy-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide
CID 99949568
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
(2S)-2-methoxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-phenylacetamide
CID 99995565
5-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1H-indazole-3-carboxamide
CID 56722867

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide?
The IUPAC name of 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide (CID 91791842) is 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide.
What is the SMILES notation for 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide?
The canonical SMILES for 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide is COC(C(=O)NCCSc1n[nH]c(C)n1)c1ccccc1.
What is the InChIKey of 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide?
The InChIKey is IIGGVMGLSCPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10-16-14(18-17-10)21-9-8-15-13(19)12(20-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide?
2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide has a molecular weight of 306.39 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 91791842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).