2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H27ClFN5O2 — CID 146073577

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)N1CCN(C(=O)C2CCCn3c2nn(Cc2ccc(F)cc2Cl)c3=O)CC1
InChIInChI=1S/C21H27ClFN5O2/c1-14(2)25-8-10-26(11-9-25)20(29)17-4-3-7-27-19(17)24-28(21(27)30)13-15-5-6-16(23)12-18(15)22/h5-6,12,14,17H,3-4,7-11,13H2,1-2H3
InChIKeyHOFXDFSDYVLKHJ-UHFFFAOYSA-N
MW435.93 g/mol
LogP2.32
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 146073577) has the molecular formula C21H27ClFN5O2 and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID146073577
Molecular FormulaC21H27ClFN5O2
Molecular Weight435.93 g/mol
Exact Mass435.18
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)N1CCN(C(=O)C2CCCn3c2nn(Cc2ccc(F)cc2Cl)c3=O)CC1
InChIInChI=1S/C21H27ClFN5O2/c1-14(2)25-8-10-26(11-9-25)20(29)17-4-3-7-27-19(17)24-28(21(27)30)13-15-5-6-16(23)12-18(15)22/h5-6,12,14,17H,3-4,7-11,13H2,1-2H3
InChIKeyHOFXDFSDYVLKHJ-UHFFFAOYSA-N
XLogP2.32
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 146073577) is 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)N1CCN(C(=O)C2CCCn3c2nn(Cc2ccc(F)cc2Cl)c3=O)CC1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is HOFXDFSDYVLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O2/c1-14(2)25-8-10-26(11-9-25)20(29)17-4-3-7-27-19(17)24-28(21(27)30)13-15-5-6-16(23)12-18(15)22/h5-6,12,14,17H,3-4,7-11,13H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 435.93 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-8-(4-propan-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 146073577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).