N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide

C14H16ClN5O3 — CID 87019889

IUPACN-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C14H16ClN5O3/c1-10(2)19(7-11-4-3-5-12(15)6-11)13(21)8-18-9-16-14(17-18)20(22)23/h3-6,9-10H,7-8H2,1-2H3
InChIKeySLZNQZRHOAGFRA-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.28
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide

N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide (PubChem CID 87019889) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
PubChem CID87019889
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C14H16ClN5O3/c1-10(2)19(7-11-4-3-5-12(15)6-11)13(21)8-18-9-16-14(17-18)20(22)23/h3-6,9-10H,7-8H2,1-2H3
InChIKeySLZNQZRHOAGFRA-UHFFFAOYSA-N
XLogP2.28
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.28
H-Bond Donors ≤ 50
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'}

Analyze N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-aminopyrazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 61106727
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058565
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 63308078
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468
N-benzyl-2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-propan-2-ylacetamide
CID 7490632
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
N-[(3-chlorophenyl)methyl]-2-(cyclopropylamino)-N-propan-2-ylacetamide
CID 54871076
2-(2-aminoethoxy)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 79473076
2-(1-aminocyclobutyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 79854440
N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 63048898
N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide
CID 86927045
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide (CID 87019889) is N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide is CC(C)N(Cc1cccc(Cl)c1)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide?
The InChIKey is SLZNQZRHOAGFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-10(2)19(7-11-4-3-5-12(15)6-11)13(21)8-18-9-16-14(17-18)20(22)23/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide?
N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide has a molecular weight of 337.77 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 87019889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).