N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C14H17N5O4 — CID 86822080

IUPACN-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C14H17N5O4/c1-3-6-23-11-4-5-12(10(2)7-11)16-13(20)8-18-9-15-14(17-18)19(21)22/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,20)
InChIKeyNWVFYUNNDZVRCM-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.92
Rot. Bonds7

About N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 86822080) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID86822080
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC NameN-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C14H17N5O4/c1-3-6-23-11-4-5-12(10(2)7-11)16-13(20)8-18-9-15-14(17-18)19(21)22/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,20)
InChIKeyNWVFYUNNDZVRCM-UHFFFAOYSA-N
XLogP1.92
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.92
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

N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058547
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
N-(4-methyl-2-propoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 87027283
2-(3,4-dichlorophenyl)-N-(2-methyl-4-propoxyphenyl)acetamide
CID 60540563
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide
CID 60540540
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
4-amino-N-(2-methyl-4-propoxyphenyl)pentanamide
CID 120560885
3-amino-N-(2-methyl-4-propoxyphenyl)butanamide;hydrochloride
CID 119739467
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530598

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 86822080) is N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NWVFYUNNDZVRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-3-6-23-11-4-5-12(10(2)7-11)16-13(20)8-18-9-15-14(17-18)19(21)22/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,20).
What are the key properties of N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 319.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 86822080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).