[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol

C15H13N7OS — CID 133385468

IUPAC[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1Sc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C15H13N7OS/c1-21-12(9-23)17-19-15(21)24-13-8-7-11-16-18-14(22(11)20-13)10-5-3-2-4-6-10/h2-8,23H,9H2,1H3
InChIKeyXKRFQJHRWONONM-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.56
Rot. Bonds4

About [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol

[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 133385468) has the molecular formula C15H13N7OS and a molecular weight of 339.38 g/mol. Its IUPAC name is [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol
PubChem CID133385468
Molecular FormulaC15H13N7OS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1Sc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C15H13N7OS/c1-21-12(9-23)17-19-15(21)24-13-8-7-11-16-18-14(22(11)20-13)10-5-3-2-4-6-10/h2-8,23H,9H2,1H3
InChIKeyXKRFQJHRWONONM-UHFFFAOYSA-N
XLogP1.56
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727433
6-ethylsulfanyl-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190804
6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426988
6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727431
1-phenyl-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190931
6-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488901
[5-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385474
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118156
[4-methyl-5-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385450
5-methyl-1-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 133488179
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 43935741
3-(2-fluorophenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427204

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol (CID 133385468) is [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1Sc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is XKRFQJHRWONONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7OS/c1-21-12(9-23)17-19-15(21)24-13-8-7-11-16-18-14(22(11)20-13)10-5-3-2-4-6-10/h2-8,23H,9H2,1H3.
What are the key properties of [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 339.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).