2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C19H20N6OS — CID 66636121

IUPAC2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2cn(C)c(CSc3nc4nc(C)cc(C)n4n3)n2)c1
InChIInChI=1S/C19H20N6OS/c1-12-8-13(2)25-18(20-12)22-19(23-25)27-11-17-21-16(10-24(17)3)14-6-5-7-15(9-14)26-4/h5-10H,11H2,1-4H3
InChIKeyYYVHBBNOBVYPJV-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.44
Rot. Bonds5

About 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66636121) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66636121
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2cn(C)c(CSc3nc4nc(C)cc(C)n4n3)n2)c1
InChIInChI=1S/C19H20N6OS/c1-12-8-13(2)25-18(20-12)22-19(23-25)27-11-17-21-16(10-24(17)3)14-6-5-7-15(9-14)26-4/h5-10H,11H2,1-4H3
InChIKeyYYVHBBNOBVYPJV-UHFFFAOYSA-N
XLogP3.44
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
4-(Azetidin-1-yl)-5-[5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181996
6-(3-Methoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662681
Lmtk3-IN-1
CID 138454301
4-ethyl-3-[(3-methoxybenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768227
5-[3-(3-Methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708236
7-(1,3-Benzodioxol-5-yl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1477773
6-(3-Methoxyphenyl)-2,3-dimethylimidazo[1,2-b][1,2,4]triazine
CID 620319
2-(3-Methoxyphenyl)-6,7,8,9-tetrahydroimidazo[1,2-b][1,2,4]benzotriazine
CID 624478
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
3-(3-Methoxyphenyl)-6-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665515
2-(Methylsulfanyl)-7-(4-phenoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1482341

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66636121) is 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(-c2cn(C)c(CSc3nc4nc(C)cc(C)n4n3)n2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YYVHBBNOBVYPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12-8-13(2)25-18(20-12)22-19(23-25)27-11-17-21-16(10-24(17)3)14-6-5-7-15(9-14)26-4/h5-10H,11H2,1-4H3.
What are the key properties of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 380.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66636121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).