(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

C19H21N5OS — CID 135958917

IUPAC(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
SMILESCc1ccc(NC(=O)[C@@H]2[C@H](C)Nc3ncnn3[C@H]2c2cccs2)c(C)c1
InChIInChI=1S/C19H21N5OS/c1-11-6-7-14(12(2)9-11)23-18(25)16-13(3)22-19-20-10-21-24(19)17(16)15-5-4-8-26-15/h4-10,13,16-17H,1-3H3,(H,23,25)(H,20,21,22)/t13-,16+,17-/m0/s1
InChIKeyAVSIXKSRHTWGDQ-XKQJLSEDSA-N
MW367.48 g/mol
LogP3.61
Rot. Bonds3

About (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

(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 (PubChem CID 135958917) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135958917
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@@H]2[C@H](C)Nc3ncnn3[C@H]2c2cccs2)c(C)c1
InChIInChI=1S/C19H21N5OS/c1-11-6-7-14(12(2)9-11)23-18(25)16-13(3)22-19-20-10-21-24(19)17(16)15-5-4-8-26-15/h4-10,13,16-17H,1-3H3,(H,23,25)(H,20,21,22)/t13-,16+,17-/m0/s1
InChIKeyAVSIXKSRHTWGDQ-XKQJLSEDSA-N
XLogP3.61
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135995844
N-(2,4-dimethylphenyl)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135636321
(4R)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 784387
(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828957
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,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
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
(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
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619474

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@@H]2[C@H](C)Nc3ncnn3[C@H]2c2cccs2)c(C)c1.
What is the InChIKey of (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?
The InChIKey is AVSIXKSRHTWGDQ-XKQJLSEDSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-11-6-7-14(12(2)9-11)23-18(25)16-13(3)22-19-20-10-21-24(19)17(16)15-5-4-8-26-15/h4-10,13,16-17H,1-3H3,(H,23,25)(H,20,21,22)/t13-,16+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135958917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).