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

C22H22ClN5OS — CID 135660019

IUPAC7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccccc1Cl)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C22H22ClN5OS/c1-4-30-22-26-21-24-14(3)18(20(29)25-15-9-7-8-13(2)12-15)19(28(21)27-22)16-10-5-6-11-17(16)23/h5-12,19H,4H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyCDYZMWIKTAXFLN-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.28
Rot. Bonds5

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

7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660019) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-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-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660019
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccccc1Cl)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C22H22ClN5OS/c1-4-30-22-26-21-24-14(3)18(20(29)25-15-9-7-8-13(2)12-15)19(28(21)27-22)16-10-5-6-11-17(16)23/h5-12,19H,4H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyCDYZMWIKTAXFLN-UHFFFAOYSA-N
XLogP5.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-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-[(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
7-(2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660261
(7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720208
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
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
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-[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
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663689

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-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-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660019) is 7-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccccc1Cl)C(C(=O)Nc1cccc(C)c1)=C(C)N2.
What is the InChIKey of 7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CDYZMWIKTAXFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-4-30-22-26-21-24-14(3)18(20(29)25-15-9-7-8-13(2)12-15)19(28(21)27-22)16-10-5-6-11-17(16)23/h5-12,19H,4H2,1-3H3,(H,25,29)(H,24,26,27).
What are the key properties of 7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-chlorophenyl)-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 439.97 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-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 135660019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).