2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

C24H24N6OS — CID 4188780

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCOc1cccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)c1
InChIInChI=1S/C24H24N6OS/c1-16-13-17(2)29(27-16)12-11-22-26-23-20-9-4-5-10-21(20)25-24(30(23)28-22)32-15-18-7-6-8-19(14-18)31-3/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeyNTGGDWBUCIHDAG-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.63
Rot. Bonds7

About 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 4188780) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID4188780
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCOc1cccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)c1
InChIInChI=1S/C24H24N6OS/c1-16-13-17(2)29(27-16)12-11-22-26-23-20-9-4-5-10-21(20)25-24(30(23)28-22)32-15-18-7-6-8-19(14-18)31-3/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeyNTGGDWBUCIHDAG-UHFFFAOYSA-N
XLogP4.63
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 3306127
5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline
CID 20855868
2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4144028
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 46369725
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2114434
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 6624310
5-[3-(4-methoxyphenoxy)propylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 24601166
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 4188780) is 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is COc1cccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)c1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is NTGGDWBUCIHDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-16-13-17(2)29(27-16)12-11-22-26-23-20-9-4-5-10-21(20)25-24(30(23)28-22)32-15-18-7-6-8-19(14-18)31-3/h4-10,13-14H,11-12,15H2,1-3H3.
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 444.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 4188780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).