4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one

C10H10N4O3S — CID 60974420

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)c1cccs1
InChIInChI=1S/C10H10N4O3S/c15-8(9-4-2-6-18-9)3-1-5-13-7-11-10(12-13)14(16)17/h2,4,6-7H,1,3,5H2
InChIKeyLOHVRHDQQGPMGT-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.91
Rot. Bonds6

About 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one

4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one (PubChem CID 60974420) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one
PubChem CID60974420
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)c1cccs1
InChIInChI=1S/C10H10N4O3S/c15-8(9-4-2-6-18-9)3-1-5-13-7-11-10(12-13)14(16)17/h2,4,6-7H,1,3,5H2
InChIKeyLOHVRHDQQGPMGT-UHFFFAOYSA-N
XLogP1.91
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one (CID 60974420) is 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one is O=C(CCCn1cnc([N+](=O)[O-])n1)c1cccs1.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is LOHVRHDQQGPMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c15-8(9-4-2-6-18-9)3-1-5-13-7-11-10(12-13)14(16)17/h2,4,6-7H,1,3,5H2.
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one?
4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 266.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 60974420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).