(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H23N5O2S — CID 2154047

IUPAC(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H23N5O2S/c1-17-22(24(33)28-20-12-6-3-7-13-20)23(19-11-8-14-21(32)15-19)31-25(27-17)29-26(30-31)34-16-18-9-4-2-5-10-18/h2-15,23,32H,16H2,1H3,(H,28,33)(H,27,29,30)/t23-/m1/s1
InChIKeyATWOJGWRFZRNDR-HSZRJFAPSA-N
MW469.57 g/mol
LogP5.20
Rot. Bonds6

About (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2154047) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2154047
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H23N5O2S/c1-17-22(24(33)28-20-12-6-3-7-13-20)23(19-11-8-14-21(32)15-19)31-25(27-17)29-26(30-31)34-16-18-9-4-2-5-10-18/h2-15,23,32H,16H2,1H3,(H,28,33)(H,27,29,30)/t23-/m1/s1
InChIKeyATWOJGWRFZRNDR-HSZRJFAPSA-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

Analyze (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2948168
(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883088
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657
(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761675
(7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883077
2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610701
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762450
(7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762513
7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656525
7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437009

Frequently Asked Questions

What is the IUPAC name of (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2154047) is (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-2-benzylsulfanyl-7-(3-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@@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ATWOJGWRFZRNDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-22(24(33)28-20-12-6-3-7-13-20)23(19-11-8-14-21(32)15-19)31-25(27-17)29-26(30-31)34-16-18-9-4-2-5-10-18/h2-15,23,32H,16H2,1H3,(H,28,33)(H,27,29,30)/t23-/m1/s1.
What are the key properties of (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-2-benzylsulfanyl-7-(3-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 (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2154047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).