3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine

C9H9ClN6 — CID 1492761

IUPAC3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine
SMILESNc1nnc(Nc2cccc(Cl)c2)nc1N
InChIInChI=1S/C9H9ClN6/c10-5-2-1-3-6(4-5)13-9-14-7(11)8(12)15-16-9/h1-4H,(H2,12,15)(H3,11,13,14,16)
InChIKeyDJNMRTGUKITEIT-UHFFFAOYSA-N
MW236.67 g/mol
LogP1.43
Rot. Bonds2

About 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine

3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine (PubChem CID 1492761) has the molecular formula C9H9ClN6 and a molecular weight of 236.67 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine
PubChem CID1492761
Molecular FormulaC9H9ClN6
Molecular Weight236.67 g/mol
Exact Mass236.06
IUPAC Name3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine
SMILESNc1nnc(Nc2cccc(Cl)c2)nc1N
InChIInChI=1S/C9H9ClN6/c10-5-2-1-3-6(4-5)13-9-14-7(11)8(12)15-16-9/h1-4H,(H2,12,15)(H3,11,13,14,16)
InChIKeyDJNMRTGUKITEIT-UHFFFAOYSA-N
XLogP1.43
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-chlorophenyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 4688948
6-N-(3-chlorophenyl)-4-methylpyridazine-3,6-diamine
CID 1493816
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
2-(3-chloroanilino)pyrimidine-4-carbothioamide
CID 107546376
3-amino-6-(3-chloroanilino)pyridazine-4-carboxylic acid
CID 117103127
2-N-(3-chlorophenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80761343
N-(3-chlorophenyl)-6-hydrazinylpyridazin-3-amine
CID 59363292
4-N-(3-chlorophenyl)-1H-pyrazole-4,5-diamine
CID 57126804
3-N-(3-chlorophenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963487
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid
CID 2722141
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine?
The IUPAC name of 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine (CID 1492761) is 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine is Nc1nnc(Nc2cccc(Cl)c2)nc1N.
What is the InChIKey of 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine?
The InChIKey is DJNMRTGUKITEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6/c10-5-2-1-3-6(4-5)13-9-14-7(11)8(12)15-16-9/h1-4H,(H2,12,15)(H3,11,13,14,16).
What are the key properties of 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine?
3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine has a molecular weight of 236.67 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine is sourced from PubChem (CID 1492761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).