N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H20N6O3S — CID 662728

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C19H20N6O3S/c1-12(26)21-14-6-7-16(28-3)15(9-14)22-17(27)11-29-19-24-23-18(25(19)2)13-5-4-8-20-10-13/h4-10H,11H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyDKWDKVQNRCJIMQ-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.57
Rot. Bonds7

About N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 662728) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID662728
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C19H20N6O3S/c1-12(26)21-14-6-7-16(28-3)15(9-14)22-17(27)11-29-19-24-23-18(25(19)2)13-5-4-8-20-10-13/h4-10H,11H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyDKWDKVQNRCJIMQ-UHFFFAOYSA-N
XLogP2.57
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
5-(((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(p-tolyl)-1,2,4-oxadiazole
CID 16013152
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
N-[3-[[4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155564242

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 662728) is N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DKWDKVQNRCJIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-12(26)21-14-6-7-16(28-3)15(9-14)22-17(27)11-29-19-24-23-18(25(19)2)13-5-4-8-20-10-13/h4-10H,11H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 412.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 662728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).