4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one

C14H17ClN4O — CID 50965455

IUPAC4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESCN1CCC(c2n[nH]c(=O)n2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN4O/c1-18-7-5-10(6-8-18)13-16-17-14(20)19(13)12-4-2-3-11(15)9-12/h2-4,9-10H,5-8H2,1H3,(H,17,20)
InChIKeyLOFNVFHOPDZRRK-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.02
Rot. Bonds2

About 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one

4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50965455) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50965455
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESCN1CCC(c2n[nH]c(=O)n2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN4O/c1-18-7-5-10(6-8-18)13-16-17-14(20)19(13)12-4-2-3-11(15)9-12/h2-4,9-10H,5-8H2,1H3,(H,17,20)
InChIKeyLOFNVFHOPDZRRK-UHFFFAOYSA-N
XLogP2.02
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (CID 50965455) is 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is CN1CCC(c2n[nH]c(=O)n2-c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is LOFNVFHOPDZRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-18-7-5-10(6-8-18)13-16-17-14(20)19(13)12-4-2-3-11(15)9-12/h2-4,9-10H,5-8H2,1H3,(H,17,20).
What are the key properties of 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 292.77 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50965455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).