7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H21Cl2N5OS — CID 135660034

IUPAC7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1c(Cl)cccc1Cl)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C22H21Cl2N5OS/c1-4-31-22-27-21-25-13(3)17(20(30)26-14-8-5-7-12(2)11-14)19(29(21)28-22)18-15(23)9-6-10-16(18)24/h5-11,19H,4H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyWQBZXESGYPXVHF-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.93
Rot. Bonds5

About 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660034) has the molecular formula C22H21Cl2N5OS and a molecular weight of 474.42 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660034
Molecular FormulaC22H21Cl2N5OS
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1c(Cl)cccc1Cl)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C22H21Cl2N5OS/c1-4-31-22-27-21-25-13(3)17(20(30)26-14-8-5-7-12(2)11-14)19(29(21)28-22)18-15(23)9-6-10-16(18)24/h5-11,19H,4H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyWQBZXESGYPXVHF-UHFFFAOYSA-N
XLogP5.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660019
2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660190
2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660751
2-ethylsulfanyl-7-(2-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662576
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663301
4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135663013
7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661123
7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660571
7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662427
7-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661048
7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663186
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790640

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660034) is 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1c(Cl)cccc1Cl)C(C(=O)Nc1cccc(C)c1)=C(C)N2.
What is the InChIKey of 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WQBZXESGYPXVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5OS/c1-4-31-22-27-21-25-13(3)17(20(30)26-14-8-5-7-12(2)11-14)19(29(21)28-22)18-15(23)9-6-10-16(18)24/h5-11,19H,4H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).