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

C21H19N5O3S — CID 135436982

IUPACN-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12
InChIInChI=1S/C21H19N5O3S/c1-2-29-17-11-7-6-10-15(17)22-19(28)13-30-21-25-24-20-23-18(27)12-16(26(20)21)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyOJOFHPPKPCFHBE-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.21
Rot. Bonds7

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

N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436982) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436982
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12
InChIInChI=1S/C21H19N5O3S/c1-2-29-17-11-7-6-10-15(17)22-19(28)13-30-21-25-24-20-23-18(27)12-16(26(20)21)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyOJOFHPPKPCFHBE-UHFFFAOYSA-N
XLogP3.21
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 2343308
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-(Benzylsulfanyl)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416465
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
N-(3,5-Dimethyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651121
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 661380
N-(2-ethoxyphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide
CID 982774
4-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1134963
4-(4-Phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1151011

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436982) is N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is OJOFHPPKPCFHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-2-29-17-11-7-6-10-15(17)22-19(28)13-30-21-25-24-20-23-18(27)12-16(26(20)21)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,22,28)(H,23,24,27).
What are the key properties of N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).