N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide

C13H13N5O3 — CID 118422289

IUPACN-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
SMILESC#Cc1cccc(-n2nnn(C)c2=O)c1CONC(C)=O
InChIInChI=1S/C13H13N5O3/c1-4-10-6-5-7-12(11(10)8-21-14-9(2)19)18-13(20)17(3)15-16-18/h1,5-7H,8H2,2-3H3,(H,14,19)
InChIKeyNZZOZNOZQCLUPS-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.49
Rot. Bonds4

About N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide

N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide (PubChem CID 118422289) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide.

Molecular Properties

Compound NameN-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
PubChem CID118422289
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
SMILESC#Cc1cccc(-n2nnn(C)c2=O)c1CONC(C)=O
InChIInChI=1S/C13H13N5O3/c1-4-10-6-5-7-12(11(10)8-21-14-9(2)19)18-13(20)17(3)15-16-18/h1,5-7H,8H2,2-3H3,(H,14,19)
InChIKeyNZZOZNOZQCLUPS-UHFFFAOYSA-N
XLogP-0.49
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]cyclopropanecarboxamide
CID 130318251
methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318574
N-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]propanamide
CID 130318560
methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide
CID 130318586
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]formamide
CID 130318582
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
CID 140803493
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-methyl-4-[3-methyl-2-[(4-methylphenyl)methoxymethyl]phenyl]tetrazol-5-one
CID 118054306

Frequently Asked Questions

What is the IUPAC name of N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide?
The IUPAC name of N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide (CID 118422289) is N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide.
What is the SMILES notation for N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide?
The canonical SMILES for N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide is C#Cc1cccc(-n2nnn(C)c2=O)c1CONC(C)=O.
What is the InChIKey of N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide?
The InChIKey is NZZOZNOZQCLUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-4-10-6-5-7-12(11(10)8-21-14-9(2)19)18-13(20)17(3)15-16-18/h1,5-7H,8H2,2-3H3,(H,14,19).
What are the key properties of N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide?
N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide has a molecular weight of 287.28 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide is sourced from PubChem (CID 118422289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).