3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine

C21H23ClN6 — CID 112957549

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(Nc2cnnc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1C
InChIInChI=1S/C21H23ClN6/c1-15-6-7-18(12-16(15)2)24-20-14-23-26-21(25-20)28-10-8-27(9-11-28)19-5-3-4-17(22)13-19/h3-7,12-14H,8-11H2,1-2H3,(H,24,25,26)
InChIKeyXYVHNHRKBSKLKD-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.21
Rot. Bonds4

About 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine

3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine (PubChem CID 112957549) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
PubChem CID112957549
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(Nc2cnnc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1C
InChIInChI=1S/C21H23ClN6/c1-15-6-7-18(12-16(15)2)24-20-14-23-26-21(25-20)28-10-8-27(9-11-28)19-5-3-4-17(22)13-19/h3-7,12-14H,8-11H2,1-2H3,(H,24,25,26)
InChIKeyXYVHNHRKBSKLKD-UHFFFAOYSA-N
XLogP4.21
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)pyrimidin-4-amine
CID 112898416
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-propyl-1,2,4-triazin-5-amine
CID 112938357
3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112955393
3-[4-(3-methylphenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112957281
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclopropyl-1,2,4-triazin-5-amine
CID 112939151
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
CID 112955407
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 112898411
N-(5-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946051
3-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945819
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112961512

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine (CID 112957549) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine is Cc1ccc(Nc2cnnc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1C.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
The InChIKey is XYVHNHRKBSKLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-15-6-7-18(12-16(15)2)24-20-14-23-26-21(25-20)28-10-8-27(9-11-28)19-5-3-4-17(22)13-19/h3-7,12-14H,8-11H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine has a molecular weight of 394.91 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112957549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).