N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H21N5O2S — CID 135578587

IUPACN-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccc(SC)cc1
InChIInChI=1S/C21H21N5O2S/c1-13-18(20(27)25-16-6-4-5-7-17(16)28-2)19(26-21(24-13)22-12-23-26)14-8-10-15(29-3)11-9-14/h4-12,19H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyWRQGPGRUYWMPKQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.94
Rot. Bonds5

About N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135578587) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135578587
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccc(SC)cc1
InChIInChI=1S/C21H21N5O2S/c1-13-18(20(27)25-16-6-4-5-7-17(16)28-2)19(26-21(24-13)22-12-23-26)14-8-10-15(29-3)11-9-14/h4-12,19H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyWRQGPGRUYWMPKQ-UHFFFAOYSA-N
XLogP3.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135578587) is N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccc(SC)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WRQGPGRUYWMPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-18(20(27)25-16-6-4-5-7-17(16)28-2)19(26-21(24-13)22-12-23-26)14-8-10-15(29-3)11-9-14/h4-12,19H,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135578587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).