2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

C17H17N5O4S — CID 4814231

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1N)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N5O4S/c1-10(27-17-21-20-15(22(17)18)13-3-2-6-24-13)16(23)19-8-11-4-5-12-14(7-11)26-9-25-12/h2-7,10H,8-9,18H2,1H3,(H,19,23)
InChIKeyPXTKMADKYFJWME-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.78
Rot. Bonds6

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 4814231) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID4814231
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1N)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N5O4S/c1-10(27-17-21-20-15(22(17)18)13-3-2-6-24-13)16(23)19-8-11-4-5-12-14(7-11)26-9-25-12/h2-7,10H,8-9,18H2,1H3,(H,19,23)
InChIKeyPXTKMADKYFJWME-UHFFFAOYSA-N
XLogP1.78
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 4814231) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is PXTKMADKYFJWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-10(27-17-21-20-15(22(17)18)13-3-2-6-24-13)16(23)19-8-11-4-5-12-14(7-11)26-9-25-12/h2-7,10H,8-9,18H2,1H3,(H,19,23).
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 387.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 4814231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).