[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C19H21ClN6OS — CID 29152646

IUPAC[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3cn(Cc4ccccc4Cl)nn3)CC2)cs1
InChIInChI=1S/C19H21ClN6OS/c1-14-21-16(13-28-14)11-24-6-8-25(9-7-24)19(27)18-12-26(23-22-18)10-15-4-2-3-5-17(15)20/h2-5,12-13H,6-11H2,1H3
InChIKeyJFBYNNULOWWZSC-UHFFFAOYSA-N
MW416.94 g/mol
LogP2.70
Rot. Bonds5

About [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 29152646) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID29152646
Molecular FormulaC19H21ClN6OS
Molecular Weight416.94 g/mol
Exact Mass416.12
IUPAC Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3cn(Cc4ccccc4Cl)nn3)CC2)cs1
InChIInChI=1S/C19H21ClN6OS/c1-14-21-16(13-28-14)11-24-6-8-25(9-7-24)19(27)18-12-26(23-22-18)10-15-4-2-3-5-17(15)20/h2-5,12-13H,6-11H2,1H3
InChIKeyJFBYNNULOWWZSC-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 29152646) is [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nc(CN2CCN(C(=O)c3cn(Cc4ccccc4Cl)nn3)CC2)cs1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is JFBYNNULOWWZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c1-14-21-16(13-28-14)11-24-6-8-25(9-7-24)19(27)18-12-26(23-22-18)10-15-4-2-3-5-17(15)20/h2-5,12-13H,6-11H2,1H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 416.94 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 29152646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).