4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H19N5OS — CID 165415894

IUPAC4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(Cn2cc(COc3ncnc4sc5c(c34)CCCC5)nn2)cc1
InChIInChI=1S/C20H19N5OS/c1-2-6-14(7-3-1)10-25-11-15(23-24-25)12-26-19-18-16-8-4-5-9-17(16)27-20(18)22-13-21-19/h1-3,6-7,11,13H,4-5,8-10,12H2
InChIKeySZYXTWJYLMWCMI-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.79
Rot. Bonds5

About 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 165415894) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID165415894
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(Cn2cc(COc3ncnc4sc5c(c34)CCCC5)nn2)cc1
InChIInChI=1S/C20H19N5OS/c1-2-6-14(7-3-1)10-25-11-15(23-24-25)12-26-19-18-16-8-4-5-9-17(16)27-20(18)22-13-21-19/h1-3,6-7,11,13H,4-5,8-10,12H2
InChIKeySZYXTWJYLMWCMI-UHFFFAOYSA-N
XLogP3.79
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2705669
N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659879
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4212632
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623
4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78800999
4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 165415894) is 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(Cn2cc(COc3ncnc4sc5c(c34)CCCC5)nn2)cc1.
What is the InChIKey of 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SZYXTWJYLMWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-2-6-14(7-3-1)10-25-11-15(23-24-25)12-26-19-18-16-8-4-5-9-17(16)27-20(18)22-13-21-19/h1-3,6-7,11,13H,4-5,8-10,12H2.
What are the key properties of 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 377.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 165415894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).