3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

C17H22N6 — CID 112943141

IUPAC3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESC1=C(CCNc2nncc(NCc3ccncc3)n2)CCCC1
InChIInChI=1S/C17H22N6/c1-2-4-14(5-3-1)8-11-19-17-22-16(13-21-23-17)20-12-15-6-9-18-10-7-15/h4,6-7,9-10,13H,1-3,5,8,11-12H2,(H2,19,20,22,23)
InChIKeyPPSRHOIFNZBURE-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.18
Rot. Bonds7

About 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943141) has the molecular formula C17H22N6 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943141
Molecular FormulaC17H22N6
Molecular Weight310.40 g/mol
Exact Mass310.19
IUPAC Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESC1=C(CCNc2nncc(NCc3ccncc3)n2)CCCC1
InChIInChI=1S/C17H22N6/c1-2-4-14(5-3-1)8-11-19-17-22-16(13-21-23-17)20-12-15-6-9-18-10-7-15/h4,6-7,9-10,13H,1-3,5,8,11-12H2,(H2,19,20,22,23)
InChIKeyPPSRHOIFNZBURE-UHFFFAOYSA-N
XLogP3.18
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112934815
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943199
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939713
3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943035
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943234
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939909

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112943141) is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is C1=C(CCNc2nncc(NCc3ccncc3)n2)CCCC1.
What is the InChIKey of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PPSRHOIFNZBURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-2-4-14(5-3-1)8-11-19-17-22-16(13-21-23-17)20-12-15-6-9-18-10-7-15/h4,6-7,9-10,13H,1-3,5,8,11-12H2,(H2,19,20,22,23).
What are the key properties of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 310.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).