N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H21N5O2S — CID 54575414

IUPACN-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)n3)n[nH]2)cc1
InChIInChI=1S/C19H21N5O2S/c1-4-26-15-7-5-14(6-8-15)18-22-19(24-23-18)27-11-17(25)21-16-10-12(2)9-13(3)20-16/h5-10H,4,11H2,1-3H3,(H,20,21,25)(H,22,23,24)
InChIKeySINQVVPLADDOGU-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.61
Rot. Bonds7

About N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 54575414) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID54575414
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)n3)n[nH]2)cc1
InChIInChI=1S/C19H21N5O2S/c1-4-26-15-7-5-14(6-8-15)18-22-19(24-23-18)27-11-17(25)21-16-10-12(2)9-13(3)20-16/h5-10H,4,11H2,1-3H3,(H,20,21,25)(H,22,23,24)
InChIKeySINQVVPLADDOGU-UHFFFAOYSA-N
XLogP3.61
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 54575414) is N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)n3)n[nH]2)cc1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SINQVVPLADDOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-4-26-15-7-5-14(6-8-15)18-22-19(24-23-18)27-11-17(25)21-16-10-12(2)9-13(3)20-16/h5-10H,4,11H2,1-3H3,(H,20,21,25)(H,22,23,24).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 383.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 54575414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).