3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine

C16H12Cl2N8 — CID 25068173

IUPAC3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine
SMILES[H]/N=c1/c2nnn(Cc3ccc(Cl)nc3)c2ncn1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H12Cl2N8/c17-12-3-1-10(5-20-12)7-25-9-22-16-14(15(25)19)23-24-26(16)8-11-2-4-13(18)21-6-11/h1-6,9,19H,7-8H2/b19-15-
InChIKeyGENBSIKLZIWAMM-CYVLTUHYSA-N
MW387.23 g/mol
LogP2.30
Rot. Bonds4

About 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine

3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine (PubChem CID 25068173) has the molecular formula C16H12Cl2N8 and a molecular weight of 387.23 g/mol. Its IUPAC name is 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine.

Molecular Properties

Compound Name3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine
PubChem CID25068173
Molecular FormulaC16H12Cl2N8
Molecular Weight387.23 g/mol
Exact Mass386.06
IUPAC Name3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine
SMILES[H]/N=c1/c2nnn(Cc3ccc(Cl)nc3)c2ncn1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H12Cl2N8/c17-12-3-1-10(5-20-12)7-25-9-22-16-14(15(25)19)23-24-26(16)8-11-2-4-13(18)21-6-11/h1-6,9,19H,7-8H2/b19-15-
InChIKeyGENBSIKLZIWAMM-CYVLTUHYSA-N
XLogP2.30
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine
CID 25014649
3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine
CID 102478187
1-[(6-chloro-3-pyridinyl)methyl]-2-iminopyridin-3-amine
CID 146346220
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
2-chloro-5-(1,2,4-triazol-4-ylmethyl)pyridine
CID 178122205
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one
CID 139597920
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111105
3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331757
3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869492
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]hydroxylamine
CID 123732685

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine?
The IUPAC name of 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine (CID 25068173) is 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine.
What is the SMILES notation for 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine?
The canonical SMILES for 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine is [H]/N=c1/c2nnn(Cc3ccc(Cl)nc3)c2ncn1Cc1ccc(Cl)nc1.
What is the InChIKey of 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine?
The InChIKey is GENBSIKLZIWAMM-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H12Cl2N8/c17-12-3-1-10(5-20-12)7-25-9-22-16-14(15(25)19)23-24-26(16)8-11-2-4-13(18)21-6-11/h1-6,9,19H,7-8H2/b19-15-.
What are the key properties of 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine?
3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine has a molecular weight of 387.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(6-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-imine is sourced from PubChem (CID 25068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).