3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine

C16H23N5 — CID 171819736

IUPAC3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine
SMILESCC(C)CCC(C)Nc1ncc(Nc2ccccc2)nn1
InChIInChI=1S/C16H23N5/c1-12(2)9-10-13(3)18-16-17-11-15(20-21-16)19-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyWKDUGSAQYXYJIL-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.85
Rot. Bonds7

About 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine

3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine (PubChem CID 171819736) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine.

Molecular Properties

Compound Name3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine
PubChem CID171819736
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine
SMILESCC(C)CCC(C)Nc1ncc(Nc2ccccc2)nn1
InChIInChI=1S/C16H23N5/c1-12(2)9-10-13(3)18-16-17-11-15(20-21-16)19-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyWKDUGSAQYXYJIL-UHFFFAOYSA-N
XLogP3.85
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-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

2-N-(4-methylpentan-2-yl)-5-N-phenylpyrazine-2,5-diamine
CID 171819508
N-(5-methylhexan-2-yl)pyridin-3-amine
CID 43190619
6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 175506207
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
CID 22119349
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
5-chloro-N-(5-methylhexan-2-yl)pyridin-2-amine
CID 63925701
2-N-phenylpyrazine-2,5-diamine
CID 80652109
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
2-(5-methylhexan-2-ylamino)pyridine-4-carbonitrile
CID 63926299
2-methyl-N-(5-methylhexan-2-yl)aniline
CID 43095435

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine?
The IUPAC name of 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine (CID 171819736) is 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine.
What is the SMILES notation for 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine?
The canonical SMILES for 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine is CC(C)CCC(C)Nc1ncc(Nc2ccccc2)nn1.
What is the InChIKey of 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine?
The InChIKey is WKDUGSAQYXYJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-12(2)9-10-13(3)18-16-17-11-15(20-21-16)19-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,19,20)(H,17,18,21).
What are the key properties of 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine?
3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine has a molecular weight of 285.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine is sourced from PubChem (CID 171819736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).