[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone

C19H19Cl2N7O2 — CID 86958964

IUPAC[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
SMILESCOc1cncc(N2CCN(C(=O)c3nc(C)n(-c4c(Cl)cccc4Cl)n3)CC2)n1
InChIInChI=1S/C19H19Cl2N7O2/c1-12-23-18(25-28(12)17-13(20)4-3-5-14(17)21)19(29)27-8-6-26(7-9-27)15-10-22-11-16(24-15)30-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJDLDTSKBFBOCDR-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.64
Rot. Bonds4

About [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone

[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone (PubChem CID 86958964) has the molecular formula C19H19Cl2N7O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
PubChem CID86958964
Molecular FormulaC19H19Cl2N7O2
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Name[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
SMILESCOc1cncc(N2CCN(C(=O)c3nc(C)n(-c4c(Cl)cccc4Cl)n3)CC2)n1
InChIInChI=1S/C19H19Cl2N7O2/c1-12-23-18(25-28(12)17-13(20)4-3-5-14(17)21)19(29)27-8-6-26(7-9-27)15-10-22-11-16(24-15)30-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJDLDTSKBFBOCDR-UHFFFAOYSA-N
XLogP2.64
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 119376894
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958922
furan-2-yl-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 171690760
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958790
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 86958799
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 103599769
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958860
[1-(3-chlorophenyl)cyclobutyl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958892
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575
[1-(4-bromophenyl)pyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958883

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone (CID 86958964) is [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone is COc1cncc(N2CCN(C(=O)c3nc(C)n(-c4c(Cl)cccc4Cl)n3)CC2)n1.
What is the InChIKey of [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
The InChIKey is JDLDTSKBFBOCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O2/c1-12-23-18(25-28(12)17-13(20)4-3-5-14(17)21)19(29)27-8-6-26(7-9-27)15-10-22-11-16(24-15)30-2/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone has a molecular weight of 448.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86958964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).