2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole

C9H7N5O2S2 — CID 6477290

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole
SMILESC#CCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C9H7N5O2S2/c1-3-4-17-9-12-11-8(18-9)7-10-5-6(13(7)2)14(15)16/h1,5H,4H2,2H3
InChIKeyVLVPKVKTKDOJNC-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.57
Rot. Bonds4

About 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole

2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole (PubChem CID 6477290) has the molecular formula C9H7N5O2S2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole
PubChem CID6477290
Molecular FormulaC9H7N5O2S2
Molecular Weight281.32 g/mol
Exact Mass281.00
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole
SMILESC#CCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C9H7N5O2S2/c1-3-4-17-9-12-11-8(18-9)7-10-5-6(13(7)2)14(15)16/h1,5H,4H2,2H3
InChIKeyVLVPKVKTKDOJNC-UHFFFAOYSA-N
XLogP1.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole (CID 6477290) is 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole is C#CCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole?
The InChIKey is VLVPKVKTKDOJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O2S2/c1-3-4-17-9-12-11-8(18-9)7-10-5-6(13(7)2)14(15)16/h1,5H,4H2,2H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole?
2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole has a molecular weight of 281.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 6477290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).