6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine

C8H7ClN6 — CID 58103123

IUPAC6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2cccnc2Cl)c(N)n1
InChIInChI=1S/C8H7ClN6/c9-6-4(2-1-3-12-6)5-7(10)13-8(11)15-14-5/h1-3H,(H4,10,11,13,15)
InChIKeyBKMPPQBRQTYMMB-UHFFFAOYSA-N
MW222.64 g/mol
LogP0.75
Rot. Bonds1

About 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine

6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine (PubChem CID 58103123) has the molecular formula C8H7ClN6 and a molecular weight of 222.64 g/mol. Its IUPAC name is 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine
PubChem CID58103123
Molecular FormulaC8H7ClN6
Molecular Weight222.64 g/mol
Exact Mass222.04
IUPAC Name6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2cccnc2Cl)c(N)n1
InChIInChI=1S/C8H7ClN6/c9-6-4(2-1-3-12-6)5-7(10)13-8(11)15-14-5/h1-3H,(H4,10,11,13,15)
InChIKeyBKMPPQBRQTYMMB-UHFFFAOYSA-N
XLogP0.75
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine (CID 58103123) is 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine is Nc1nnc(-c2cccnc2Cl)c(N)n1.
What is the InChIKey of 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BKMPPQBRQTYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6/c9-6-4(2-1-3-12-6)5-7(10)13-8(11)15-14-5/h1-3H,(H4,10,11,13,15).
What are the key properties of 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine?
6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 222.64 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3-pyridinyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 58103123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).