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

C23H24ClN5O4S — CID 4050716

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(OC)c1OC
InChIInChI=1S/C23H24ClN5O4S/c1-12-18(21(25)30)19(14-9-16(31-2)20(33-4)17(10-14)32-3)29-22(26-12)27-23(28-29)34-11-13-7-5-6-8-15(13)24/h5-10,19H,11H2,1-4H3,(H2,25,30)(H,26,27,28)
InChIKeyAHTUMCIICJUBMN-UHFFFAOYSA-N
MW502.00 g/mol
LogP4.02
Rot. Bonds8

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4050716) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4050716
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(OC)c1OC
InChIInChI=1S/C23H24ClN5O4S/c1-12-18(21(25)30)19(14-9-16(31-2)20(33-4)17(10-14)32-3)29-22(26-12)27-23(28-29)34-11-13-7-5-6-8-15(13)24/h5-10,19H,11H2,1-4H3,(H2,25,30)(H,26,27,28)
InChIKeyAHTUMCIICJUBMN-UHFFFAOYSA-N
XLogP4.02
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726475
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726482
methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664911
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726476
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136780772
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726470
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1193816
(7R)-7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136813977
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664933
ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664176
2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135819251
methyl 7-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663333

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4050716) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(OC)c1OC.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AHTUMCIICJUBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-12-18(21(25)30)19(14-9-16(31-2)20(33-4)17(10-14)32-3)29-22(26-12)27-23(28-29)34-11-13-7-5-6-8-15(13)24/h5-10,19H,11H2,1-4H3,(H2,25,30)(H,26,27,28).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-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 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4050716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).