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

C23H24ClN5O4S — CID 135416454

IUPACN-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(SC)nn32)cc(OC)c1OC
InChIInChI=1S/C23H24ClN5O4S/c1-12-18(21(30)26-15-8-6-14(24)7-9-15)19(29-22(25-12)27-23(28-29)34-5)13-10-16(31-2)20(33-4)17(11-13)32-3/h6-11,19H,1-5H3,(H,26,30)(H,25,27,28)
InChIKeyLSYYZUKYUHNSIT-UHFFFAOYSA-N
MW502.00 g/mol
LogP4.61
Rot. Bonds7

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

N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416454) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416454
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC NameN-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(SC)nn32)cc(OC)c1OC
InChIInChI=1S/C23H24ClN5O4S/c1-12-18(21(30)26-15-8-6-14(24)7-9-15)19(29-22(25-12)27-23(28-29)34-5)13-10-16(31-2)20(33-4)17(11-13)32-3/h6-11,19H,1-5H3,(H,26,30)(H,25,27,28)
InChIKeyLSYYZUKYUHNSIT-UHFFFAOYSA-N
XLogP4.61
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416454) is N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(SC)nn32)cc(OC)c1OC.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LSYYZUKYUHNSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-12-18(21(30)26-15-8-6-14(24)7-9-15)19(29-22(25-12)27-23(28-29)34-5)13-10-16(31-2)20(33-4)17(11-13)32-3/h6-11,19H,1-5H3,(H,26,30)(H,25,27,28).
What are the key properties of N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).