2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C12H9N7O3S2 — CID 139219827

IUPAC2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CSc1snnc1-c1cccc([N+](=O)[O-])c1)Nc1ncn[nH]1
InChIInChI=1S/C12H9N7O3S2/c20-9(15-12-13-6-14-17-12)5-23-11-10(16-18-24-11)7-2-1-3-8(4-7)19(21)22/h1-4,6H,5H2,(H2,13,14,15,17,20)
InChIKeySRHIOVVEKWFSDP-UHFFFAOYSA-N
MW363.38 g/mol
LogP1.96
Rot. Bonds6

About 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139219827) has the molecular formula C12H9N7O3S2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139219827
Molecular FormulaC12H9N7O3S2
Molecular Weight363.38 g/mol
Exact Mass363.02
IUPAC Name2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CSc1snnc1-c1cccc([N+](=O)[O-])c1)Nc1ncn[nH]1
InChIInChI=1S/C12H9N7O3S2/c20-9(15-12-13-6-14-17-12)5-23-11-10(16-18-24-11)7-2-1-3-8(4-7)19(21)22/h1-4,6H,5H2,(H2,13,14,15,17,20)
InChIKeySRHIOVVEKWFSDP-UHFFFAOYSA-N
XLogP1.96
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139219827) is 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(CSc1snnc1-c1cccc([N+](=O)[O-])c1)Nc1ncn[nH]1.
What is the InChIKey of 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is SRHIOVVEKWFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O3S2/c20-9(15-12-13-6-14-17-12)5-23-11-10(16-18-24-11)7-2-1-3-8(4-7)19(21)22/h1-4,6H,5H2,(H2,13,14,15,17,20).
What are the key properties of 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 363.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139219827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).