(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H16N4S — CID 758669

IUPAC(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1[C@@H]1C[C@H](c2cccs2)Nc2ncnn21
InChIInChI=1S/C16H16N4S/c1-11-5-2-3-6-12(11)14-9-13(15-7-4-8-21-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyZTSAUJLQGOIQAM-KGLIPLIRSA-N
MW296.40 g/mol
LogP3.79
Rot. Bonds2

About (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 758669) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID758669
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1[C@@H]1C[C@H](c2cccs2)Nc2ncnn21
InChIInChI=1S/C16H16N4S/c1-11-5-2-3-6-12(11)14-9-13(15-7-4-8-21-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyZTSAUJLQGOIQAM-KGLIPLIRSA-N
XLogP3.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968590
(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664117
(5R,7R)-7-(2,3-dichlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135767586
(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 703449
(5S,7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668188
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3954289
(5R,7R)-5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758640
5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2948689
(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664139
(5S,7S)-5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168635
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2871998
(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085796

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 758669) is (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccccc1[C@@H]1C[C@H](c2cccs2)Nc2ncnn21.
What is the InChIKey of (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZTSAUJLQGOIQAM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-5-2-3-6-12(11)14-9-13(15-7-4-8-21-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)/t13-,14+/m1/s1.
What are the key properties of (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 296.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 758669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).