5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H12N4O2S — CID 3362015

IUPAC5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC1=C(c2ccc3c(c2)OCO3)Nc2ncnn2C1c1cccs1
InChIInChI=1S/C16H12N4O2S/c1-2-15(23-5-1)12-7-11(19-16-17-8-18-20(12)16)10-3-4-13-14(6-10)22-9-21-13/h1-8,12H,9H2,(H,17,18,19)
InChIKeyYABFZHRDZGJSMA-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.12
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3362015) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3362015
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC1=C(c2ccc3c(c2)OCO3)Nc2ncnn2C1c1cccs1
InChIInChI=1S/C16H12N4O2S/c1-2-15(23-5-1)12-7-11(19-16-17-8-18-20(12)16)10-3-4-13-14(6-10)22-9-21-13/h1-8,12H,9H2,(H,17,18,19)
InChIKeyYABFZHRDZGJSMA-UHFFFAOYSA-N
XLogP3.12
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-5-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 700217
(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136689142
5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3564754
6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one
CID 136815532
(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135928058
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3984284
(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852499
(7R)-7-(3,4-difluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135681085
(7R)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708920
5-(4-bromophenyl)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3319897
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3362015) is 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is C1=C(c2ccc3c(c2)OCO3)Nc2ncnn2C1c1cccs1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YABFZHRDZGJSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-2-15(23-5-1)12-7-11(19-16-17-8-18-20(12)16)10-3-4-13-14(6-10)22-9-21-13/h1-8,12H,9H2,(H,17,18,19).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 324.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3362015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).