1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine

C17H24FN7 — CID 174600529

IUPAC1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine
SMILES[H]/N=C(\CCC)C1CCN(c2ccc(-n3nc(N)nc3N)cc2F)CC1
InChIInChI=1S/C17H24FN7/c1-2-3-14(19)11-6-8-24(9-7-11)15-5-4-12(10-13(15)18)25-17(21)22-16(20)23-25/h4-5,10-11,19H,2-3,6-9H2,1H3,(H4,20,21,22,23)/b19-14+
InChIKeyABQAMGXUBWJTLS-XMHGGMMESA-N
MW345.43 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine

1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 174600529) has the molecular formula C17H24FN7 and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine
PubChem CID174600529
Molecular FormulaC17H24FN7
Molecular Weight345.43 g/mol
Exact Mass345.21
IUPAC Name1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine
SMILES[H]/N=C(\CCC)C1CCN(c2ccc(-n3nc(N)nc3N)cc2F)CC1
InChIInChI=1S/C17H24FN7/c1-2-3-14(19)11-6-8-24(9-7-11)15-5-4-12(10-13(15)18)25-17(21)22-16(20)23-25/h4-5,10-11,19H,2-3,6-9H2,1H3,(H4,20,21,22,23)/b19-14+
InChIKeyABQAMGXUBWJTLS-XMHGGMMESA-N
XLogP2.61
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine (CID 174600529) is 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine is [H]/N=C(\CCC)C1CCN(c2ccc(-n3nc(N)nc3N)cc2F)CC1.
What is the InChIKey of 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is ABQAMGXUBWJTLS-XMHGGMMESA-N. The full InChI is InChI=1S/C17H24FN7/c1-2-3-14(19)11-6-8-24(9-7-11)15-5-4-12(10-13(15)18)25-17(21)22-16(20)23-25/h4-5,10-11,19H,2-3,6-9H2,1H3,(H4,20,21,22,23)/b19-14+.
What are the key properties of 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?
1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 345.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 174600529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).