N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C20H18ClN5O3S — CID 18416318

IUPACN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C20H18ClN5O3S/c21-13-5-1-10(2-6-13)9-30-20-23-19(24-25-20)22-14(27)8-26-17(28)15-11-3-4-12(7-11)16(15)18(26)29/h1-6,11-12,15-16H,7-9H2,(H2,22,23,24,25,27)/t11-,12-,15-,16+/m0/s1
InChIKeyNWSJRKVKWADPHV-GVAFMPQTSA-N
MW443.92 g/mol
LogP2.50
Rot. Bonds6

About N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 18416318) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID18416318
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C20H18ClN5O3S/c21-13-5-1-10(2-6-13)9-30-20-23-19(24-25-20)22-14(27)8-26-17(28)15-11-3-4-12(7-11)16(15)18(26)29/h1-6,11-12,15-16H,7-9H2,(H2,22,23,24,25,27)/t11-,12-,15-,16+/m0/s1
InChIKeyNWSJRKVKWADPHV-GVAFMPQTSA-N
XLogP2.50
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 18416318) is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is NWSJRKVKWADPHV-GVAFMPQTSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c21-13-5-1-10(2-6-13)9-30-20-23-19(24-25-20)22-14(27)8-26-17(28)15-11-3-4-12(7-11)16(15)18(26)29/h1-6,11-12,15-16H,7-9H2,(H2,22,23,24,25,27)/t11-,12-,15-,16+/m0/s1.
What are the key properties of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 443.92 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 18416318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).