N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C12H11Cl2FN4O — CID 126826968

IUPACN-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(Cl)Cl)nn1-c1ccc(F)cc1
InChIInChI=1S/C12H11Cl2FN4O/c1-7-17-11(12(20)16-6-10(13)14)18-19(7)9-4-2-8(15)3-5-9/h2-5,10H,6H2,1H3,(H,16,20)
InChIKeyFPHFOGPYFQOVPL-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.25
Rot. Bonds4

About N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 126826968) has the molecular formula C12H11Cl2FN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID126826968
Molecular FormulaC12H11Cl2FN4O
Molecular Weight317.15 g/mol
Exact Mass316.03
IUPAC NameN-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(Cl)Cl)nn1-c1ccc(F)cc1
InChIInChI=1S/C12H11Cl2FN4O/c1-7-17-11(12(20)16-6-10(13)14)18-19(7)9-4-2-8(15)3-5-9/h2-5,10H,6H2,1H3,(H,16,20)
InChIKeyFPHFOGPYFQOVPL-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241397
1-(4-fluorophenyl)-5-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1,2,4-triazole-3-carboxamide
CID 55521037
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78865661
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126800803
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 51133166

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 126826968) is N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCC(Cl)Cl)nn1-c1ccc(F)cc1.
What is the InChIKey of N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FPHFOGPYFQOVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN4O/c1-7-17-11(12(20)16-6-10(13)14)18-19(7)9-4-2-8(15)3-5-9/h2-5,10H,6H2,1H3,(H,16,20).
What are the key properties of N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 317.15 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 126826968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).