N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C15H15N7O3S — CID 24687401

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H15N7O3S/c1-9(2)5-13-19-20-15(26-13)18-14(23)10-3-4-11(12(6-10)22(24)25)21-8-16-7-17-21/h3-4,6-9H,5H2,1-2H3,(H,18,20,23)
InChIKeyIZJIDGIPZSUCFQ-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.48
Rot. Bonds6

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

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24687401) has the molecular formula C15H15N7O3S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24687401
Molecular FormulaC15H15N7O3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H15N7O3S/c1-9(2)5-13-19-20-15(26-13)18-14(23)10-3-4-11(12(6-10)22(24)25)21-8-16-7-17-21/h3-4,6-9H,5H2,1-2H3,(H,18,20,23)
InChIKeyIZJIDGIPZSUCFQ-UHFFFAOYSA-N
XLogP2.48
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.48
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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24687401) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(C)Cc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is IZJIDGIPZSUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O3S/c1-9(2)5-13-19-20-15(26-13)18-14(23)10-3-4-11(12(6-10)22(24)25)21-8-16-7-17-21/h3-4,6-9H,5H2,1-2H3,(H,18,20,23).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[5-(2-methylpropyl)-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 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24687401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).