2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C7H7ClN4 — CID 96627648

IUPAC2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1nc(CCl)nn2cccc12
InChIInChI=1S/C7H7ClN4/c8-4-6-10-7(9)5-2-1-3-12(5)11-6/h1-3H,4H2,(H2,9,10,11)
InChIKeyBRLAKSPBRIFARA-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.05
Rot. Bonds1

About 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 96627648) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID96627648
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1nc(CCl)nn2cccc12
InChIInChI=1S/C7H7ClN4/c8-4-6-10-7(9)5-2-1-3-12(5)11-6/h1-3H,4H2,(H2,9,10,11)
InChIKeyBRLAKSPBRIFARA-UHFFFAOYSA-N
XLogP1.05
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 96627648) is 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1nc(CCl)nn2cccc12.
What is the InChIKey of 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BRLAKSPBRIFARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c8-4-6-10-7(9)5-2-1-3-12(5)11-6/h1-3H,4H2,(H2,9,10,11).
What are the key properties of 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 182.61 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 96627648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).