N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C15H14ClN7 — CID 176505372

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1cc(N(C)Cc2nc3ccc(Cl)cc3[nH]2)c2nncn2n1
InChIInChI=1S/C15H14ClN7/c1-9-5-13(15-20-17-8-23(15)21-9)22(2)7-14-18-11-4-3-10(16)6-12(11)19-14/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyDJJVQNLEFCDWLX-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.60
Rot. Bonds3

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 176505372) has the molecular formula C15H14ClN7 and a molecular weight of 327.78 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID176505372
Molecular FormulaC15H14ClN7
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1cc(N(C)Cc2nc3ccc(Cl)cc3[nH]2)c2nncn2n1
InChIInChI=1S/C15H14ClN7/c1-9-5-13(15-20-17-8-23(15)21-9)22(2)7-14-18-11-4-3-10(16)6-12(11)19-14/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyDJJVQNLEFCDWLX-UHFFFAOYSA-N
XLogP2.60
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
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2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]ethanamine
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2-[[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 176505372) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is Cc1cc(N(C)Cc2nc3ccc(Cl)cc3[nH]2)c2nncn2n1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is DJJVQNLEFCDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7/c1-9-5-13(15-20-17-8-23(15)21-9)22(2)7-14-18-11-4-3-10(16)6-12(11)19-14/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 327.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 176505372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).