5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H29N5OS — CID 135419099

IUPAC5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1
InChIInChI=1S/C25H29N5OS/c1-16(2)14-21-22(23(31)27-20-12-6-5-7-13-20)18(4)26-24-28-25(29-30(21)24)32-15-19-11-9-8-10-17(19)3/h5-13,16,21H,14-15H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyXPHWGJDYVOHWLU-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.80
Rot. Bonds7

About 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419099) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419099
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1
InChIInChI=1S/C25H29N5OS/c1-16(2)14-21-22(23(31)27-20-12-6-5-7-13-20)18(4)26-24-28-25(29-30(21)24)32-15-19-11-9-8-10-17(19)3/h5-13,16,21H,14-15H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyXPHWGJDYVOHWLU-UHFFFAOYSA-N
XLogP5.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
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
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419099) is 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1.
What is the InChIKey of 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XPHWGJDYVOHWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-16(2)14-21-22(23(31)27-20-12-6-5-7-13-20)18(4)26-24-28-25(29-30(21)24)32-15-19-11-9-8-10-17(19)3/h5-13,16,21H,14-15H2,1-4H3,(H,27,31)(H,26,28,29).
What are the key properties of 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).