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

C26H23N5O2S — CID 3493757

IUPAC2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H23N5O2S/c1-17-22(24(33)28-20-10-6-3-7-11-20)23(19-12-14-21(32)15-13-19)31-25(27-17)29-26(30-31)34-16-18-8-4-2-5-9-18/h2-15,23,32H,16H2,1H3,(H,28,33)(H,27,29,30)
InChIKeySTVNDFMUVICEDR-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.20
Rot. Bonds6

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

2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3493757) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3493757
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H23N5O2S/c1-17-22(24(33)28-20-10-6-3-7-11-20)23(19-12-14-21(32)15-13-19)31-25(27-17)29-26(30-31)34-16-18-8-4-2-5-9-18/h2-15,23,32H,16H2,1H3,(H,28,33)(H,27,29,30)
InChIKeySTVNDFMUVICEDR-UHFFFAOYSA-N
XLogP5.20
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3493757) is 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is STVNDFMUVICEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-22(24(33)28-20-10-6-3-7-11-20)23(19-12-14-21(32)15-13-19)31-25(27-17)29-26(30-31)34-16-18-8-4-2-5-9-18/h2-15,23,32H,16H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3493757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).