(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide

C13H13N5O3 — CID 166845130

IUPAC(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide
SMILESC/C(O)=C(\N=O)C(=O)Nc1cccc(-c2cn(C)nn2)c1
InChIInChI=1S/C13H13N5O3/c1-8(19)12(16-21)13(20)14-10-5-3-4-9(6-10)11-7-18(2)17-15-11/h3-7,19H,1-2H3,(H,14,20)/b12-8+
InChIKeyBLVIEXLVKJYGDZ-XYOKQWHBSA-N
MW287.28 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide

(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide (PubChem CID 166845130) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide
PubChem CID166845130
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide
SMILESC/C(O)=C(\N=O)C(=O)Nc1cccc(-c2cn(C)nn2)c1
InChIInChI=1S/C13H13N5O3/c1-8(19)12(16-21)13(20)14-10-5-3-4-9(6-10)11-7-18(2)17-15-11/h3-7,19H,1-2H3,(H,14,20)/b12-8+
InChIKeyBLVIEXLVKJYGDZ-XYOKQWHBSA-N
XLogP1.98
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
2-[1-(methylsulfanylmethyl)cyclopropyl]-N-[3-(1-methyltriazol-4-yl)phenyl]acetamide
CID 136554126
1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea
CID 167981173
1-methyl-4-phenyltriazole
CID 11309663
3-bromo-1-(3-chloro-2-pyridinyl)-N-[3-(1-methyltriazol-4-yl)phenyl]pyrazole-5-carboxamide
CID 154868706
3-(1-methyltriazol-4-yl)aniline
CID 89194018
1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
CID 110461980
2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate
CID 71720378
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1-methyltriazole-4-carboxamide
CID 122285134
4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one
CID 59290487
2-[4-[3-[(3-methoxybenzoyl)amino]phenyl]triazol-1-yl]acetic acid
CID 155219854
N-[3-(4-methyl-2-pyridinyl)phenyl]acetamide
CID 143373898

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide?
The IUPAC name of (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide (CID 166845130) is (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide?
The canonical SMILES for (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide is C/C(O)=C(\N=O)C(=O)Nc1cccc(-c2cn(C)nn2)c1.
What is the InChIKey of (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide?
The InChIKey is BLVIEXLVKJYGDZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8(19)12(16-21)13(20)14-10-5-3-4-9(6-10)11-7-18(2)17-15-11/h3-7,19H,1-2H3,(H,14,20)/b12-8+.
What are the key properties of (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide?
(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide has a molecular weight of 287.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide is sourced from PubChem (CID 166845130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).