3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine

C13H12ClN5O — CID 23609040

IUPAC3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine
SMILESCOc1nnc(C)c2nnn(Cc3ccccc3Cl)c12
InChIInChI=1S/C13H12ClN5O/c1-8-11-12(13(20-2)17-15-8)19(18-16-11)7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3
InChIKeyUBFAYNSYUDTYOB-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.24
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine

3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine (PubChem CID 23609040) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine
PubChem CID23609040
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine
SMILESCOc1nnc(C)c2nnn(Cc3ccccc3Cl)c12
InChIInChI=1S/C13H12ClN5O/c1-8-11-12(13(20-2)17-15-8)19(18-16-11)7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3
InChIKeyUBFAYNSYUDTYOB-UHFFFAOYSA-N
XLogP2.24
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl ethyl ether
CID 1234296
2-(3-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl ethyl ether
CID 848994
3-[(4-Fluorophenyl)methyl]-7-methyl-4-prop-2-ynoxytriazolo[4,5-d]pyridazine
CID 23609044
6-Chloro-3-(5-methoxypentyl)-4-phenylmethoxytriazolo[4,5-c]pyridine
CID 20820679
7-[(2-Chlorophenyl)methoxy]-1,2,3-trimethylpyrrolo[2,3-d]pyridazine
CID 54488294
1-[(2,4-Dichlorophenyl)methyl]-5-methoxy-3-methylpyrazolo[4,5-b]pyridine
CID 70987254
4-(Benzyloxy)-6-chloro-1-methyl-1H-[1,2,3]triazolo[4,5-c]pyridine
CID 118648188
5-Chloro-1-ethyl-7-methoxypyrazolo[3,4-c]pyridine
CID 121418080
7-Chloro-2-(2-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 134576891
1-Benzyl-4-methoxypyrazolo[3,4-d]pyridazine
CID 156177896
4-Chloro-1-[(4-methoxyphenyl)methyl]-7-methylpyrazolo[3,4-d]pyridazine
CID 156177898
7-Chloro-2-[(4-methoxyphenyl)methyl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 156178287

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine (CID 23609040) is 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine is COc1nnc(C)c2nnn(Cc3ccccc3Cl)c12.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine?
The InChIKey is UBFAYNSYUDTYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-8-11-12(13(20-2)17-15-8)19(18-16-11)7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine?
3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine has a molecular weight of 289.73 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-methoxy-7-methyltriazolo[4,5-d]pyridazine is sourced from PubChem (CID 23609040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).