N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H18N4O3S — CID 2087708

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C15H18N4O3S/c1-9(2)14-17-15(19-18-14)23-8-13(20)16-10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyLXZNVVYGBVIHFV-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.43
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2087708) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2087708
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C15H18N4O3S/c1-9(2)14-17-15(19-18-14)23-8-13(20)16-10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyLXZNVVYGBVIHFV-UHFFFAOYSA-N
XLogP2.43
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2087708) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LXZNVVYGBVIHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9(2)14-17-15(19-18-14)23-8-13(20)16-10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)(H,17,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 334.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2087708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).