1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide

C17H17FN4O2 — CID 175759082

IUPAC1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide
SMILESCC1C=CCC(NC(=O)c2ncn(Cc3ccccc3F)n2)C1=O
InChIInChI=1S/C17H17FN4O2/c1-11-5-4-8-14(15(11)23)20-17(24)16-19-10-22(21-16)9-12-6-2-3-7-13(12)18/h2-7,10-11,14H,8-9H2,1H3,(H,20,24)
InChIKeyFJOMUFQJQOFLRH-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.73
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide

1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 175759082) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide
PubChem CID175759082
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide
SMILESCC1C=CCC(NC(=O)c2ncn(Cc3ccccc3F)n2)C1=O
InChIInChI=1S/C17H17FN4O2/c1-11-5-4-8-14(15(11)23)20-17(24)16-19-10-22(21-16)9-12-6-2-3-7-13(12)18/h2-7,10-11,14H,8-9H2,1H3,(H,20,24)
InChIKeyFJOMUFQJQOFLRH-UHFFFAOYSA-N
XLogP1.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-Ethylphenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 590730
N-Benzyl-1H-1,2,4-triazole-3-carboxamide
CID 1072357
N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 11957302
[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155563323
N-(2,5-difluorobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3836485
US10947226, Example 15
CID 139368111
US10947226, Example 9
CID 139368131
US10947226, Example 4
CID 139368149
US10947226, Example 19
CID 139368158
US10947226, Example 2
CID 139368171
US10947226, Example 6
CID 139368213
US10358435, Example 86
CID 146676809

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide (CID 175759082) is 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide is CC1C=CCC(NC(=O)c2ncn(Cc3ccccc3F)n2)C1=O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is FJOMUFQJQOFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-11-5-4-8-14(15(11)23)20-17(24)16-19-10-22(21-16)9-12-6-2-3-7-13(12)18/h2-7,10-11,14H,8-9H2,1H3,(H,20,24).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide?
1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175759082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).