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

C23H19ClN4O4S — CID 2477828

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19ClN4O4S/c24-17-6-4-16(5-7-17)22-26-27-23(28(22)12-18-2-1-9-30-18)33-13-21(29)25-11-15-3-8-19-20(10-15)32-14-31-19/h1-10H,11-14H2,(H,25,29)
InChIKeyXRYBSVLGOXABNS-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.38
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2477828) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2477828
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19ClN4O4S/c24-17-6-4-16(5-7-17)22-26-27-23(28(22)12-18-2-1-9-30-18)33-13-21(29)25-11-15-3-8-19-20(10-15)32-14-31-19/h1-10H,11-14H2,(H,25,29)
InChIKeyXRYBSVLGOXABNS-UHFFFAOYSA-N
XLogP4.38
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2477828) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XRYBSVLGOXABNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c24-17-6-4-16(5-7-17)22-26-27-23(28(22)12-18-2-1-9-30-18)33-13-21(29)25-11-15-3-8-19-20(10-15)32-14-31-19/h1-10H,11-14H2,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.95 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 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-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2477828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).