4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H17ClN8 — CID 105419837

IUPAC4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCN(C)C1(CNc2nc(Cl)nc(-n3cncn3)n2)CCC1
InChIInChI=1S/C12H17ClN8/c1-20(2)12(4-3-5-12)6-15-10-17-9(13)18-11(19-10)21-8-14-7-16-21/h7-8H,3-6H2,1-2H3,(H,15,17,18,19)
InChIKeyBWEXMLGUZJVUAD-UHFFFAOYSA-N
MW308.78 g/mol
LogP1.00
Rot. Bonds5

About 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 105419837) has the molecular formula C12H17ClN8 and a molecular weight of 308.78 g/mol. Its IUPAC name is 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID105419837
Molecular FormulaC12H17ClN8
Molecular Weight308.78 g/mol
Exact Mass308.13
IUPAC Name4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCN(C)C1(CNc2nc(Cl)nc(-n3cncn3)n2)CCC1
InChIInChI=1S/C12H17ClN8/c1-20(2)12(4-3-5-12)6-15-10-17-9(13)18-11(19-10)21-8-14-7-16-21/h7-8H,3-6H2,1-2H3,(H,15,17,18,19)
InChIKeyBWEXMLGUZJVUAD-UHFFFAOYSA-N
XLogP1.00
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 105419837) is 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CN(C)C1(CNc2nc(Cl)nc(-n3cncn3)n2)CCC1.
What is the InChIKey of 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is BWEXMLGUZJVUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN8/c1-20(2)12(4-3-5-12)6-15-10-17-9(13)18-11(19-10)21-8-14-7-16-21/h7-8H,3-6H2,1-2H3,(H,15,17,18,19).
What are the key properties of 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 308.78 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 105419837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).