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

C20H21ClN6O — CID 112961512

IUPACN-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
SMILESCOc1ccc(N2CCN(c3nncc(Nc4ccc(Cl)cc4)n3)CC2)cc1
InChIInChI=1S/C20H21ClN6O/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)20-24-19(14-22-25-20)23-16-4-2-15(21)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyZALXWHPFZKOJKK-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.60
Rot. Bonds5

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

N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine (PubChem CID 112961512) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
PubChem CID112961512
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC NameN-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
SMILESCOc1ccc(N2CCN(c3nncc(Nc4ccc(Cl)cc4)n3)CC2)cc1
InChIInChI=1S/C20H21ClN6O/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)20-24-19(14-22-25-20)23-16-4-2-15(21)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyZALXWHPFZKOJKK-UHFFFAOYSA-N
XLogP3.60
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-1,2,4-triazin-5-amine
CID 112938778
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112955680
3-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-1,2,4-triazin-5-amine
CID 112960343
N-(3-chloro-4-methoxyphenyl)-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 30298469
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
CID 112952831
1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955716
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112957549

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
The IUPAC name of N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine (CID 112961512) is N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
The canonical SMILES for N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine is COc1ccc(N2CCN(c3nncc(Nc4ccc(Cl)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
The InChIKey is ZALXWHPFZKOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)20-24-19(14-22-25-20)23-16-4-2-15(21)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25).
What are the key properties of N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine has a molecular weight of 396.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112961512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).