1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol

C13H16N4O4 — CID 142791226

IUPAC1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
SMILESCCC(O)COc1cc([N+](=O)[O-])ccc1-n1cnc(C)n1
InChIInChI=1S/C13H16N4O4/c1-3-11(18)7-21-13-6-10(17(19)20)4-5-12(13)16-8-14-9(2)15-16/h4-6,8,11,18H,3,7H2,1-2H3
InChIKeyZZKPPKPFCLRBMK-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.63
Rot. Bonds6

About 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol

1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol (PubChem CID 142791226) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
PubChem CID142791226
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
SMILESCCC(O)COc1cc([N+](=O)[O-])ccc1-n1cnc(C)n1
InChIInChI=1S/C13H16N4O4/c1-3-11(18)7-21-13-6-10(17(19)20)4-5-12(13)16-8-14-9(2)15-16/h4-6,8,11,18H,3,7H2,1-2H3
InChIKeyZZKPPKPFCLRBMK-UHFFFAOYSA-N
XLogP1.63
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine
CID 161181049
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 511429
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 109415985
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol?
The IUPAC name of 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol (CID 142791226) is 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol.
What is the SMILES notation for 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol?
The canonical SMILES for 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol is CCC(O)COc1cc([N+](=O)[O-])ccc1-n1cnc(C)n1.
What is the InChIKey of 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol?
The InChIKey is ZZKPPKPFCLRBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-11(18)7-21-13-6-10(17(19)20)4-5-12(13)16-8-14-9(2)15-16/h4-6,8,11,18H,3,7H2,1-2H3.
What are the key properties of 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol?
1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol has a molecular weight of 292.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol is sourced from PubChem (CID 142791226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).