4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C13H22N8 — CID 80810899

IUPAC4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCCCC(C)C)nc(-n2cncn2)n1
InChIInChI=1S/C13H22N8/c1-4-15-11-18-12(16-7-5-6-10(2)3)20-13(19-11)21-9-14-8-17-21/h8-10H,4-7H2,1-3H3,(H2,15,16,18,19,20)
InChIKeyZHHKAJNAETZWKG-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.73
Rot. Bonds8

About 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80810899) has the molecular formula C13H22N8 and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80810899
Molecular FormulaC13H22N8
Molecular Weight290.37 g/mol
Exact Mass290.20
IUPAC Name4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCCCC(C)C)nc(-n2cncn2)n1
InChIInChI=1S/C13H22N8/c1-4-15-11-18-12(16-7-5-6-10(2)3)20-13(19-11)21-9-14-8-17-21/h8-10H,4-7H2,1-3H3,(H2,15,16,18,19,20)
InChIKeyZHHKAJNAETZWKG-UHFFFAOYSA-N
XLogP1.73
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methylbutyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80771756
4-N-ethyl-2-N-(2-propan-2-yloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 104767007
N-ethyl-4-(3-methylbutoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80858159
N-ethyl-4-(3-methylbutylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107765891
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
4-N-methyl-2-N-pentyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80785739
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136
N-ethyl-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80885559
2-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80788657
2-N-(1-ethoxypropan-2-yl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80792439
4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 82940362

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80810899) is 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCNc1nc(NCCCC(C)C)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZHHKAJNAETZWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8/c1-4-15-11-18-12(16-7-5-6-10(2)3)20-13(19-11)21-9-14-8-17-21/h8-10H,4-7H2,1-3H3,(H2,15,16,18,19,20).
What are the key properties of 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 290.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80810899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).