3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide

C21H24N6O3S — CID 43052738

IUPAC3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
SMILESCCOc1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1
InChIInChI=1S/C21H24N6O3S/c1-2-30-17-10-8-16(9-11-17)19-25-26-21(27(19)22)31-13-12-18(28)24-20(29)23-14-15-6-4-3-5-7-15/h3-11H,2,12-14,22H2,1H3,(H2,23,24,28,29)
InChIKeyBTZNSVZODBGRQF-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.57
Rot. Bonds9

About 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide

3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide (PubChem CID 43052738) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
PubChem CID43052738
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
SMILESCCOc1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1
InChIInChI=1S/C21H24N6O3S/c1-2-30-17-10-8-16(9-11-17)19-25-26-21(27(19)22)31-13-12-18(28)24-20(29)23-14-15-6-4-3-5-7-15/h3-11H,2,12-14,22H2,1H3,(H2,23,24,28,29)
InChIKeyBTZNSVZODBGRQF-UHFFFAOYSA-N
XLogP2.57
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The IUPAC name of 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide (CID 43052738) is 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The canonical SMILES for 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide is CCOc1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1.
What is the InChIKey of 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The InChIKey is BTZNSVZODBGRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-2-30-17-10-8-16(9-11-17)19-25-26-21(27(19)22)31-13-12-18(28)24-20(29)23-14-15-6-4-3-5-7-15/h3-11H,2,12-14,22H2,1H3,(H2,23,24,28,29).
What are the key properties of 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide has a molecular weight of 440.53 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide is sourced from PubChem (CID 43052738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).