2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

C15H19N5O3S — CID 72898074

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide
SMILESCOc1cccc2c1OCC(CNC(=O)CSc1n[nH]c(N)n1)C2
InChIInChI=1S/C15H19N5O3S/c1-22-11-4-2-3-10-5-9(7-23-13(10)11)6-17-12(21)8-24-15-18-14(16)19-20-15/h2-4,9H,5-8H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyXAVKFLSOXPOWRE-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.86
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide (PubChem CID 72898074) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide
PubChem CID72898074
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide
SMILESCOc1cccc2c1OCC(CNC(=O)CSc1n[nH]c(N)n1)C2
InChIInChI=1S/C15H19N5O3S/c1-22-11-4-2-3-10-5-9(7-23-13(10)11)6-17-12(21)8-24-15-18-14(16)19-20-15/h2-4,9H,5-8H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyXAVKFLSOXPOWRE-UHFFFAOYSA-N
XLogP0.86
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide (CID 72898074) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide is COc1cccc2c1OCC(CNC(=O)CSc1n[nH]c(N)n1)C2.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide?
The InChIKey is XAVKFLSOXPOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-22-11-4-2-3-10-5-9(7-23-13(10)11)6-17-12(21)8-24-15-18-14(16)19-20-15/h2-4,9H,5-8H2,1H3,(H,17,21)(H3,16,18,19,20).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide has a molecular weight of 349.42 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide is sourced from PubChem (CID 72898074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).