N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H8ClN7 — CID 106194914

IUPACN-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC#CCCNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H8ClN7/c1-2-3-4-12-8-14-7(10)15-9(16-8)17-6-11-5-13-17/h1,5-6H,3-4H2,(H,12,14,15,16)
InChIKeyPZBAPWBSYPOYQN-UHFFFAOYSA-N
MW249.66 g/mol
LogP0.54
Rot. Bonds4

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

N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 106194914) has the molecular formula C9H8ClN7 and a molecular weight of 249.66 g/mol. Its IUPAC name is N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID106194914
Molecular FormulaC9H8ClN7
Molecular Weight249.66 g/mol
Exact Mass249.05
IUPAC NameN-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC#CCCNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H8ClN7/c1-2-3-4-12-8-14-7(10)15-9(16-8)17-6-11-5-13-17/h1,5-6H,3-4H2,(H,12,14,15,16)
InChIKeyPZBAPWBSYPOYQN-UHFFFAOYSA-N
XLogP0.54
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63959659
4-chloro-N-(2-piperidin-1-ylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864636
4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195902
N-but-3-ynyl-4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-amine
CID 106194902
4-chloro-N-(2-chloroprop-2-enyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195533
4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63834250
4-[[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]oxan-4-ol
CID 81135119
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 103010009
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113466848
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
2-[2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetamide
CID 106240091
4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 105419837

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 106194914) is N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is C#CCCNc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is PZBAPWBSYPOYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN7/c1-2-3-4-12-8-14-7(10)15-9(16-8)17-6-11-5-13-17/h1,5-6H,3-4H2,(H,12,14,15,16).
What are the key properties of N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 249.66 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 106194914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).