[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C17H25N6O4+ — CID 175673822

IUPAC[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCCn1c[n+](C(C)OC(=O)N(C)c2ncccc2COC(=O)CNC)cn1
InChIInChI=1S/C17H25N6O4/c1-5-23-12-22(11-20-23)13(2)27-17(25)21(4)16-14(7-6-8-19-16)10-26-15(24)9-18-3/h6-8,11-13,18H,5,9-10H2,1-4H3/q+1
InChIKeySKNBWVWAGRGAHS-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.64
Rot. Bonds8

About [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 175673822) has the molecular formula C17H25N6O4+ and a molecular weight of 377.43 g/mol. Its IUPAC name is [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID175673822
Molecular FormulaC17H25N6O4+
Molecular Weight377.43 g/mol
Exact Mass377.19
IUPAC Name[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCCn1c[n+](C(C)OC(=O)N(C)c2ncccc2COC(=O)CNC)cn1
InChIInChI=1S/C17H25N6O4/c1-5-23-12-22(11-20-23)13(2)27-17(25)21(4)16-14(7-6-8-19-16)10-26-15(24)9-18-3/h6-8,11-13,18H,5,9-10H2,1-4H3/q+1
InChIKeySKNBWVWAGRGAHS-UHFFFAOYSA-N
XLogP0.64
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate with MolForge

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Related Compounds

N-((1,1-Dimethylethoxy)carbonyl)-N-methylglycine (2-(methylamino)-3-pyridinyl)methyl ester
CID 118704864
3-[({1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine
CID 70765358
[4-Fluoro-2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 171759263
(5-Fluoro-3-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 114084637
2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155855049
[2-[1-[1-[2-(2,5-Difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 171935192
Isavuconazole Impurity 64 xTrifluoroacetateEasy to absorb moisture
CID 175673821
Isavuconazole impurity 97
CID 175673828
[2-[1-[1-[2-(2,5-Difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 176477558
[2-[1-[1-[[(2R,3S)-2-(2,5-difluorophenyl)-3-methyl-4-oxooxetan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 176477608
2-(dimethylamino)-1-[3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97519155
[3-[Acetyloxy-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]carbamic acid
CID 22645630

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 175673822) is [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CCn1c[n+](C(C)OC(=O)N(C)c2ncccc2COC(=O)CNC)cn1.
What is the InChIKey of [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is SKNBWVWAGRGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N6O4/c1-5-23-12-22(11-20-23)13(2)27-17(25)21(4)16-14(7-6-8-19-16)10-26-15(24)9-18-3/h6-8,11-13,18H,5,9-10H2,1-4H3/q+1.
What are the key properties of [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 377.43 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 175673822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).