2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

C19H26N4O3S — CID 1457516

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(C3CC3)n2CC)c1
InChIInChI=1S/C19H26N4O3S/c1-4-23-18(13-7-8-13)21-22-19(23)27-12-17(24)20-15-11-14(25-5-2)9-10-16(15)26-6-3/h9-11,13H,4-8,12H2,1-3H3,(H,20,24)
InChIKeyVKXVRDPWLVHAEQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.70
Rot. Bonds10

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (PubChem CID 1457516) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
PubChem CID1457516
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(C3CC3)n2CC)c1
InChIInChI=1S/C19H26N4O3S/c1-4-23-18(13-7-8-13)21-22-19(23)27-12-17(24)20-15-11-14(25-5-2)9-10-16(15)26-6-3/h9-11,13H,4-8,12H2,1-3H3,(H,20,24)
InChIKeyVKXVRDPWLVHAEQ-UHFFFAOYSA-N
XLogP3.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (CID 1457516) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nnc(C3CC3)n2CC)c1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The InChIKey is VKXVRDPWLVHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-23-18(13-7-8-13)21-22-19(23)27-12-17(24)20-15-11-14(25-5-2)9-10-16(15)26-6-3/h9-11,13H,4-8,12H2,1-3H3,(H,20,24).
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide has a molecular weight of 390.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is sourced from PubChem (CID 1457516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).