3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

C18H29FN8 — CID 143719433

IUPAC3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(C3(N)N=C(N)NN3)cc2F)C(C2CCNCC2)C1
InChIInChI=1S/C18H29FN8/c1-26-8-9-27(16(11-26)12-4-6-22-7-5-12)15-3-2-13(10-14(15)19)18(21)23-17(20)24-25-18/h2-3,10,12,16,22,25H,4-9,11,21H2,1H3,(H3,20,23,24)
InChIKeyDFPXSZGNALIODK-UHFFFAOYSA-N
MW376.48 g/mol
LogP-0.56
Rot. Bonds3

About 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 143719433) has the molecular formula C18H29FN8 and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID143719433
Molecular FormulaC18H29FN8
Molecular Weight376.48 g/mol
Exact Mass376.25
IUPAC Name3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(C3(N)N=C(N)NN3)cc2F)C(C2CCNCC2)C1
InChIInChI=1S/C18H29FN8/c1-26-8-9-27(16(11-26)12-4-6-22-7-5-12)15-3-2-13(10-14(15)19)18(21)23-17(20)24-25-18/h2-3,10,12,16,22,25H,4-9,11,21H2,1H3,(H3,20,23,24)
InChIKeyDFPXSZGNALIODK-UHFFFAOYSA-N
XLogP-0.56
TPSA106.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 143719433) is 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is CN1CCN(c2ccc(C3(N)N=C(N)NN3)cc2F)C(C2CCNCC2)C1.
What is the InChIKey of 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is DFPXSZGNALIODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN8/c1-26-8-9-27(16(11-26)12-4-6-22-7-5-12)15-3-2-13(10-14(15)19)18(21)23-17(20)24-25-18/h2-3,10,12,16,22,25H,4-9,11,21H2,1H3,(H3,20,23,24).
What are the key properties of 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 376.48 g/mol, XLogP of -0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 143719433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).