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

C17H17N5OS — CID 135958909

IUPAC(5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC[C@@H]1Nc2ncnn2[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C17H17N5OS/c1-11-14(16(23)21-12-6-3-2-4-7-12)15(13-8-5-9-24-13)22-17(20-11)18-10-19-22/h2-11,14-15H,1H3,(H,21,23)(H,18,19,20)/t11-,14+,15-/m0/s1
InChIKeyGSRTUIYGCDJEQG-GLQYFDAESA-N
MW339.42 g/mol
LogP3.00
Rot. Bonds3

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

(5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135958909) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135958909
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name(5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC[C@@H]1Nc2ncnn2[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C17H17N5OS/c1-11-14(16(23)21-12-6-3-2-4-7-12)15(13-8-5-9-24-13)22-17(20-11)18-10-19-22/h2-11,14-15H,1H3,(H,21,23)(H,18,19,20)/t11-,14+,15-/m0/s1
InChIKeyGSRTUIYGCDJEQG-GLQYFDAESA-N
XLogP3.00
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(5S,6R,7R)-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958917
5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880806
(5R,6R,7S)-7-(4-ethylphenyl)-5-methyl-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958847
(5R,6R,7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958827
(5R,6R,7S)-N-(4-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958820
(5S,6S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136934104
(5S,6R,7S)-7-(3-methoxyphenyl)-5-methyl-N-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137044947
7-(2-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880800
(5S,6R,7R)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135995839
(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810464
(5R,6R,7R)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958862
(5S,6R,7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958863

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135958909) is (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C[C@@H]1Nc2ncnn2[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GSRTUIYGCDJEQG-GLQYFDAESA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-14(16(23)21-12-6-3-2-4-7-12)15(13-8-5-9-24-13)22-17(20-11)18-10-19-22/h2-11,14-15H,1H3,(H,21,23)(H,18,19,20)/t11-,14+,15-/m0/s1.
What are the key properties of (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135958909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).