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

C23H20N4O4S — CID 653412

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C23H20N4O4S/c1-27-22(17-9-15-4-2-3-5-16(15)10-18(17)28)25-26-23(27)32-12-21(29)24-11-14-6-7-19-20(8-14)31-13-30-19/h2-10,28H,11-13H2,1H3,(H,24,29)
InChIKeyGJXDPSNMRCQIJX-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.48
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653412) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653412
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C23H20N4O4S/c1-27-22(17-9-15-4-2-3-5-16(15)10-18(17)28)25-26-23(27)32-12-21(29)24-11-14-6-7-19-20(8-14)31-13-30-19/h2-10,28H,11-13H2,1H3,(H,24,29)
InChIKeyGJXDPSNMRCQIJX-UHFFFAOYSA-N
XLogP3.48
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653412) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GJXDPSNMRCQIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-27-22(17-9-15-4-2-3-5-16(15)10-18(17)28)25-26-23(27)32-12-21(29)24-11-14-6-7-19-20(8-14)31-13-30-19/h2-10,28H,11-13H2,1H3,(H,24,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).