2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C20H19ClN4O3S2 — CID 12006209

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H19ClN4O3S2/c21-15-6-8-17(9-7-15)25-19(14-4-2-1-3-5-14)23-24-20(25)29-12-18(26)22-16-10-11-30(27,28)13-16/h1-9,16H,10-13H2,(H,22,26)
InChIKeyDWXTTXZZNCSJMQ-UHFFFAOYSA-N
MW462.98 g/mol
LogP2.98
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 12006209) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID12006209
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H19ClN4O3S2/c21-15-6-8-17(9-7-15)25-19(14-4-2-1-3-5-14)23-24-20(25)29-12-18(26)22-16-10-11-30(27,28)13-16/h1-9,16H,10-13H2,(H,22,26)
InChIKeyDWXTTXZZNCSJMQ-UHFFFAOYSA-N
XLogP2.98
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 12006209) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is DWXTTXZZNCSJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c21-15-6-8-17(9-7-15)25-19(14-4-2-1-3-5-14)23-24-20(25)29-12-18(26)22-16-10-11-30(27,28)13-16/h1-9,16H,10-13H2,(H,22,26).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 462.98 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 12006209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).