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

C17H22N4O3S — CID 24573502

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C17H22N4O3S/c1-4-20(8-13-5-6-14-15(7-13)24-11-23-14)16(22)9-25-17-19-18-10-21(17)12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyPYWYGDVVVAKNMK-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.73
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24573502) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24573502
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C17H22N4O3S/c1-4-20(8-13-5-6-14-15(7-13)24-11-23-14)16(22)9-25-17-19-18-10-21(17)12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyPYWYGDVVVAKNMK-UHFFFAOYSA-N
XLogP2.73
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 9202279
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1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7675719
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24573502) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nncn1C(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PYWYGDVVVAKNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-20(8-13-5-6-14-15(7-13)24-11-23-14)16(22)9-25-17-19-18-10-21(17)12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24573502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).