(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H23N5O2S — CID 135830531

IUPAC(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1cccc(C)c1
InChIInChI=1S/C22H23N5O2S/c1-13-8-7-9-15(12-13)19-18(14(2)23-21-25-22(30-4)26-27(19)21)20(28)24-16-10-5-6-11-17(16)29-3/h5-12,19H,1-4H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
InChIKeyYFIKYTLUYZESIJ-IBGZPJMESA-N
MW421.53 g/mol
LogP4.24
Rot. Bonds5

About (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135830531) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135830531
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1cccc(C)c1
InChIInChI=1S/C22H23N5O2S/c1-13-8-7-9-15(12-13)19-18(14(2)23-21-25-22(30-4)26-27(19)21)20(28)24-16-10-5-6-11-17(16)29-3/h5-12,19H,1-4H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
InChIKeyYFIKYTLUYZESIJ-IBGZPJMESA-N
XLogP4.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761810
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419092
N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876705
(7R)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136880289
(7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774225
(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
7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135671754
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136774229
7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135817166
7-(3-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791121
(7R)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810933
2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548842

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135830531) is (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1cccc(C)c1.
What is the InChIKey of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YFIKYTLUYZESIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-13-8-7-9-15(12-13)19-18(14(2)23-21-25-22(30-4)26-27(19)21)20(28)24-16-10-5-6-11-17(16)29-3/h5-12,19H,1-4H3,(H,24,28)(H,23,25,26)/t19-/m0/s1.
What are the key properties of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135830531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).