N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C14H17N5O3 — CID 47058537

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(C(C)NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1C
InChIInChI=1S/C14H17N5O3/c1-9-4-5-12(6-10(9)2)11(3)16-13(20)7-18-8-15-14(17-18)19(21)22/h4-6,8,11H,7H2,1-3H3,(H,16,20)
InChIKeyBMDPKCASJHXHDR-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.68
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47058537) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47058537
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(C(C)NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1C
InChIInChI=1S/C14H17N5O3/c1-9-4-5-12(6-10(9)2)11(3)16-13(20)7-18-8-15-14(17-18)19(21)22/h4-6,8,11H,7H2,1-3H3,(H,16,20)
InChIKeyBMDPKCASJHXHDR-UHFFFAOYSA-N
XLogP1.68
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87045135
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890090
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-imidazol-1-ylacetamide
CID 36795605
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643
N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86834491
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47058537) is N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1ccc(C(C)NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is BMDPKCASJHXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-9-4-5-12(6-10(9)2)11(3)16-13(20)7-18-8-15-14(17-18)19(21)22/h4-6,8,11H,7H2,1-3H3,(H,16,20).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 303.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47058537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).