N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

C12H13N5O3 — CID 4312365

IUPACN,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N(C)C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N5O3/c1-8-13-11(12(18)15(2)3)14-16(8)9-4-6-10(7-5-9)17(19)20/h4-7H,1-3H3
InChIKeyMJFSHJHYKJYNTL-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.19
Rot. Bonds3

About N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 4312365) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID4312365
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N(C)C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N5O3/c1-8-13-11(12(18)15(2)3)14-16(8)9-4-6-10(7-5-9)17(19)20/h4-7H,1-3H3
InChIKeyMJFSHJHYKJYNTL-UHFFFAOYSA-N
XLogP1.19
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (CID 4312365) is N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N(C)C)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is MJFSHJHYKJYNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-13-11(12(18)15(2)3)14-16(8)9-4-6-10(7-5-9)17(19)20/h4-7H,1-3H3.
What are the key properties of N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 275.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 4312365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).