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

C14H16N4O3S — CID 2096639

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C14H16N4O3S/c1-8(2)13-16-14(18-17-13)22-6-12(19)15-9-3-4-10-11(5-9)21-7-20-10/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyCZBKPMXQNANVEW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.39
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2096639) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2096639
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C14H16N4O3S/c1-8(2)13-16-14(18-17-13)22-6-12(19)15-9-3-4-10-11(5-9)21-7-20-10/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyCZBKPMXQNANVEW-UHFFFAOYSA-N
XLogP2.39
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2096639) is N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CZBKPMXQNANVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-8(2)13-16-14(18-17-13)22-6-12(19)15-9-3-4-10-11(5-9)21-7-20-10/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 320.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2096639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).