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

C18H22N4O3S — CID 650741

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1
InChIInChI=1S/C18H22N4O3S/c19-16(23)10-26-18-21-20-17(22(18)13-4-2-1-3-5-13)9-12-6-7-14-15(8-12)25-11-24-14/h6-8,13H,1-5,9-11H2,(H2,19,23)
InChIKeyGIVMGTREMWOKEZ-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.68
Rot. Bonds6

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

2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650741) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650741
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1
InChIInChI=1S/C18H22N4O3S/c19-16(23)10-26-18-21-20-17(22(18)13-4-2-1-3-5-13)9-12-6-7-14-15(8-12)25-11-24-14/h6-8,13H,1-5,9-11H2,(H2,19,23)
InChIKeyGIVMGTREMWOKEZ-UHFFFAOYSA-N
XLogP2.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650741) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GIVMGTREMWOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c19-16(23)10-26-18-21-20-17(22(18)13-4-2-1-3-5-13)9-12-6-7-14-15(8-12)25-11-24-14/h6-8,13H,1-5,9-11H2,(H2,19,23).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).