N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine

C10H9ClN6 — CID 106194902

IUPACN-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine
SMILESC#CCCNc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C10H9ClN6/c1-2-3-4-13-9-14-8(11)15-10(16-9)17-6-5-12-7-17/h1,5-7H,3-4H2,(H,13,14,15,16)
InChIKeyWGKBFQZMHTUCCE-UHFFFAOYSA-N
MW248.68 g/mol
LogP1.15
Rot. Bonds4

About N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine

N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 106194902) has the molecular formula C10H9ClN6 and a molecular weight of 248.68 g/mol. Its IUPAC name is N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine
PubChem CID106194902
Molecular FormulaC10H9ClN6
Molecular Weight248.68 g/mol
Exact Mass248.06
IUPAC NameN-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine
SMILESC#CCCNc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C10H9ClN6/c1-2-3-4-13-9-14-8(11)15-10(16-9)17-6-5-12-7-17/h1,5-7H,3-4H2,(H,13,14,15,16)
InChIKeyWGKBFQZMHTUCCE-UHFFFAOYSA-N
XLogP1.15
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-imidazol-1-yl-N-(2-piperidin-1-ylethyl)-1,3,5-triazin-2-amine
CID 62864635
2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea
CID 83114169
4-chloro-6-imidazol-1-yl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 63330775
N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106194914
4-chloro-6-imidazol-1-yl-N-pent-4-yn-2-yl-1,3,5-triazin-2-amine
CID 114156803
2-[2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethoxy]ethanol
CID 62864873
1-[[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]methyl]cyclohexan-1-ol
CID 65108921
4-chloro-N-(2,3-dimethylbutyl)-6-imidazol-1-yl-1,3,5-triazin-2-amine
CID 64596820
2-chloro-4,6-di(imidazol-1-yl)-1,3,5-triazine
CID 62863486
4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine
CID 105419825
2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]-N-propan-2-ylacetamide
CID 62864217
4-chloro-6-imidazol-1-yl-N-[(4-methylcyclohexyl)methyl]-1,3,5-triazin-2-amine
CID 63244419

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine (CID 106194902) is N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine is C#CCCNc1nc(Cl)nc(-n2ccnc2)n1.
What is the InChIKey of N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is WGKBFQZMHTUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6/c1-2-3-4-13-9-14-8(11)15-10(16-9)17-6-5-12-7-17/h1,5-7H,3-4H2,(H,13,14,15,16).
What are the key properties of N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine?
N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 248.68 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 106194902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).