N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C13H15N5O4 — CID 5056536

IUPACN-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCc1ccc(O)c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C13H15N5O4/c1-9-4-5-11(19)10(7-9)15-12(20)3-2-6-17-8-14-13(16-17)18(21)22/h4-5,7-8,19H,2-3,6H2,1H3,(H,15,20)
InChIKeyYMWSXFWBHOQTEU-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.62
Rot. Bonds6

About N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 5056536) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID5056536
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC NameN-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCc1ccc(O)c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C13H15N5O4/c1-9-4-5-11(19)10(7-9)15-12(20)3-2-6-17-8-14-13(16-17)18(21)22/h4-5,7-8,19H,2-3,6H2,1H3,(H,15,20)
InChIKeyYMWSXFWBHOQTEU-UHFFFAOYSA-N
XLogP1.62
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 16195519
N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056537
5-amino-N-(2-hydroxy-5-methylphenyl)-1-methyl-1H-1,2,4-triazole-3-carboxamide
CID 24152923
N-(5-bromo-2-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 7396713
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 71980818
N-(2-hydroxy-5-tert-pentylphenyl)-2-(1H-tetraazol-1-yl)acetamide
CID 19577610
N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9419860
N-(2-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24615837
N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 31118603
(2R)-N-(2-hydroxy-5-methylphenyl)-2-phenyl-2-(1H-tetrazol-1-yl)ethanamide
CID 39353384
N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47141195
N-(2-hydroxy-4-methylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 47155531

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 5056536) is N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is Cc1ccc(O)c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is YMWSXFWBHOQTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-9-4-5-11(19)10(7-9)15-12(20)3-2-6-17-8-14-13(16-17)18(21)22/h4-5,7-8,19H,2-3,6H2,1H3,(H,15,20).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 305.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 5056536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).