N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

C12H12FN5O3 — CID 107335528

IUPACN-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)Nc2cc(F)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H12FN5O3/c1-2-3-10-15-11(17-16-10)12(19)14-8-4-7(13)5-9(6-8)18(20)21/h4-6H,2-3H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyQLKXRGPHUGPNGO-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.06
Rot. Bonds5

About N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107335528) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID107335528
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC NameN-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)Nc2cc(F)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H12FN5O3/c1-2-3-10-15-11(17-16-10)12(19)14-8-4-7(13)5-9(6-8)18(20)21/h4-6H,2-3H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyQLKXRGPHUGPNGO-UHFFFAOYSA-N
XLogP2.06
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 107335521
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 82861102
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
2-amino-N-(3-fluoro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107335092
6-amino-N-(3-fluoro-5-nitrophenyl)pyridine-2-carboxamide
CID 107335605
4-(chloromethyl)-N-(3-fluoro-5-nitrophenyl)benzamide
CID 107334780
5-amino-N-(3-fluoro-5-nitrophenyl)pyrazine-2-carboxamide
CID 107377381
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 107334858
2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide
CID 107335262
N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 114618480
3-fluoro-N-(3-fluoro-5-nitrophenyl)pyridine-4-carboxamide
CID 107334867

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (CID 107335528) is N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is CCCc1nc(C(=O)Nc2cc(F)cc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QLKXRGPHUGPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-2-3-10-15-11(17-16-10)12(19)14-8-4-7(13)5-9(6-8)18(20)21/h4-6H,2-3H2,1H3,(H,14,19)(H,15,16,17).
What are the key properties of N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 293.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-nitrophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107335528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).