1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone

C21H21ClN6O2 — CID 56522290

IUPAC1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1nc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)nn1-c1ccccc1Cl
InChIInChI=1S/C21H21ClN6O2/c1-15-24-20(25-28(15)18-8-3-2-7-17(18)22)21(30)27-12-10-26(11-13-27)19(29)14-16-6-4-5-9-23-16/h2-9H,10-14H2,1H3
InChIKeyKFIKYUZYTOZWNM-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 56522290) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID56522290
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1nc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)nn1-c1ccccc1Cl
InChIInChI=1S/C21H21ClN6O2/c1-15-24-20(25-28(15)18-8-3-2-7-17(18)22)21(30)27-12-10-26(11-13-27)19(29)14-16-6-4-5-9-23-16/h2-9H,10-14H2,1H3
InChIKeyKFIKYUZYTOZWNM-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone (CID 56522290) is 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone is Cc1nc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)nn1-c1ccccc1Cl.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is KFIKYUZYTOZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-15-24-20(25-28(15)18-8-3-2-7-17(18)22)21(30)27-12-10-26(11-13-27)19(29)14-16-6-4-5-9-23-16/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 424.89 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 56522290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).