N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H14N4O2S — CID 17421944

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NC1CCOc2ccccc21
InChIInChI=1S/C13H14N4O2S/c18-12(7-20-13-14-8-15-17-13)16-10-5-6-19-11-4-2-1-3-9(10)11/h1-4,8,10H,5-7H2,(H,16,18)(H,14,15,17)
InChIKeyOHQYZSGGQSQLDW-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.54
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 17421944) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID17421944
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NC1CCOc2ccccc21
InChIInChI=1S/C13H14N4O2S/c18-12(7-20-13-14-8-15-17-13)16-10-5-6-19-11-4-2-1-3-9(10)11/h1-4,8,10H,5-7H2,(H,16,18)(H,14,15,17)
InChIKeyOHQYZSGGQSQLDW-UHFFFAOYSA-N
XLogP1.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
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CID 18096155
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 17421944) is N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NC1CCOc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is OHQYZSGGQSQLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12(7-20-13-14-8-15-17-13)16-10-5-6-19-11-4-2-1-3-9(10)11/h1-4,8,10H,5-7H2,(H,16,18)(H,14,15,17).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 290.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 17421944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).