N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide

C20H17N5O2S — CID 135436988

IUPACN-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)c1ccccc1
InChIInChI=1S/C20H17N5O2S/c1-24(15-10-6-3-7-11-15)18(27)13-28-20-23-22-19-21-17(26)12-16(25(19)20)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,21,22,26)
InChIKeyWFVQFFWJQANBAL-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.84
Rot. Bonds5

About N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide

N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 135436988) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID135436988
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)c1ccccc1
InChIInChI=1S/C20H17N5O2S/c1-24(15-10-6-3-7-11-15)18(27)13-28-20-23-22-19-21-17(26)12-16(25(19)20)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,21,22,26)
InChIKeyWFVQFFWJQANBAL-UHFFFAOYSA-N
XLogP2.84
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2974484
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081940
2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]thio}-N-phenylacetamide
CID 2236683
3-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-phenylpropanamide
CID 2237442
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2463229
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2565576
2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl}-N-phenylpropanamide
CID 3572223
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4606416
6-[[4-(3-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 5060478
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide (CID 135436988) is N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide is CN(C(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)c1ccccc1.
What is the InChIKey of N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is WFVQFFWJQANBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-24(15-10-6-3-7-11-15)18(27)13-28-20-23-22-19-21-17(26)12-16(25(19)20)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,21,22,26).
What are the key properties of N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide?
N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 391.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 135436988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).