N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C15H15N7O3S — CID 24981161

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCCCc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H15N7O3S/c1-2-3-4-13-19-20-15(26-13)18-14(23)10-5-6-11(12(7-10)22(24)25)21-9-16-8-17-21/h5-9H,2-4H2,1H3,(H,18,20,23)
InChIKeyPXEJFUZKBVUXCA-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.62
Rot. Bonds7

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24981161) has the molecular formula C15H15N7O3S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24981161
Molecular FormulaC15H15N7O3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCCCc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H15N7O3S/c1-2-3-4-13-19-20-15(26-13)18-14(23)10-5-6-11(12(7-10)22(24)25)21-9-16-8-17-21/h5-9H,2-4H2,1H3,(H,18,20,23)
InChIKeyPXEJFUZKBVUXCA-UHFFFAOYSA-N
XLogP2.62
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24981161) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCCCc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is PXEJFUZKBVUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O3S/c1-2-3-4-13-19-20-15(26-13)18-14(23)10-5-6-11(12(7-10)22(24)25)21-9-16-8-17-21/h5-9H,2-4H2,1H3,(H,18,20,23).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 373.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24981161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).