2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

C19H28N4O2S — CID 2599254

IUPAC2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C
InChIInChI=1S/C19H28N4O2S/c1-6-15(7-2)20-17(24)12-26-19-22-21-18(23(19)13(3)4)14-8-10-16(25-5)11-9-14/h8-11,13,15H,6-7,12H2,1-5H3,(H,20,24)
InChIKeyJQUWNBVVLDZEAH-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.93
Rot. Bonds9

About 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 2599254) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
PubChem CID2599254
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C
InChIInChI=1S/C19H28N4O2S/c1-6-15(7-2)20-17(24)12-26-19-22-21-18(23(19)13(3)4)14-8-10-16(25-5)11-9-14/h8-11,13,15H,6-7,12H2,1-5H3,(H,20,24)
InChIKeyJQUWNBVVLDZEAH-UHFFFAOYSA-N
XLogP3.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (CID 2599254) is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The InChIKey is JQUWNBVVLDZEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-6-15(7-2)20-17(24)12-26-19-22-21-18(23(19)13(3)4)14-8-10-16(25-5)11-9-14/h8-11,13,15H,6-7,12H2,1-5H3,(H,20,24).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 376.53 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 2599254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).