2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H28N6OS — CID 5123164

IUPAC2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C24H28N6OS/c1-4-29(5-2)19-13-11-18(12-14-19)21-20(22(25)31)16(3)26-23-27-24(28-30(21)23)32-15-17-9-7-6-8-10-17/h6-14,21H,4-5,15H2,1-3H3,(H2,25,31)(H,26,27,28)
InChIKeyHAVMUSQKRLCBME-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.19
Rot. Bonds8

About 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5123164) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID5123164
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C24H28N6OS/c1-4-29(5-2)19-13-11-18(12-14-19)21-20(22(25)31)16(3)26-23-27-24(28-30(21)23)32-15-17-9-7-6-8-10-17/h6-14,21H,4-5,15H2,1-3H3,(H2,25,31)(H,26,27,28)
InChIKeyHAVMUSQKRLCBME-UHFFFAOYSA-N
XLogP4.19
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416480
2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4081869
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
N-(2,4-Dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437029
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416478
N-(4-Chlorophenyl)-2-{[(4-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416479
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
CID 94483278
2-(Benzylsulfanyl)-5-methyl-7-[4-(propan-2-YL)phenyl]-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3440597
2-(benzylsulfanyl)-5-methyl-N-phenyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473863
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-methyl-N-phenyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4286321
2-{[(2-Chlorophenyl)methyl]sulfanyl}-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4349532

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5123164) is 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HAVMUSQKRLCBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-4-29(5-2)19-13-11-18(12-14-19)21-20(22(25)31)16(3)26-23-27-24(28-30(21)23)32-15-17-9-7-6-8-10-17/h6-14,21H,4-5,15H2,1-3H3,(H2,25,31)(H,26,27,28).
What are the key properties of 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).