N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C18H21ClN4O2S — CID 99615266

IUPACN-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
InChIInChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)17-21-22-18(26)23(17)10-16(24)20-14-2-1-3-15-13(14)8-9-25-15/h4-7,13-15H,1-3,8-10H2,(H,20,24)(H,22,26)/t13-,14-,15+/m1/s1
InChIKeyAPGBLPZJCNTXFY-KFWWJZLASA-N
MW392.91 g/mol
LogP3.33
Rot. Bonds4

About N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 99615266) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID99615266
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC NameN-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
InChIInChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)17-21-22-18(26)23(17)10-16(24)20-14-2-1-3-15-13(14)8-9-25-15/h4-7,13-15H,1-3,8-10H2,(H,20,24)(H,22,26)/t13-,14-,15+/m1/s1
InChIKeyAPGBLPZJCNTXFY-KFWWJZLASA-N
XLogP3.33
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 99615266) is N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N[C@@H]1CCC[C@@H]2OCC[C@@H]21.
What is the InChIKey of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is APGBLPZJCNTXFY-KFWWJZLASA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)17-21-22-18(26)23(17)10-16(24)20-14-2-1-3-15-13(14)8-9-25-15/h4-7,13-15H,1-3,8-10H2,(H,20,24)(H,22,26)/t13-,14-,15+/m1/s1.
What are the key properties of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 392.91 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 99615266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).