1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one

C9H7ClN4O3S — CID 62024187

IUPAC1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)s1)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H7ClN4O3S/c1-5(8(15)6-2-3-7(10)18-6)13-4-11-9(12-13)14(16)17/h2-5H,1H3
InChIKeyGNUHMZVAGAVBMR-UHFFFAOYSA-N
MW286.70 g/mol
LogP2.35
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one

1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 62024187) has the molecular formula C9H7ClN4O3S and a molecular weight of 286.70 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
PubChem CID62024187
Molecular FormulaC9H7ClN4O3S
Molecular Weight286.70 g/mol
Exact Mass285.99
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)s1)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H7ClN4O3S/c1-5(8(15)6-2-3-7(10)18-6)13-4-11-9(12-13)14(16)17/h2-5H,1H3
InChIKeyGNUHMZVAGAVBMR-UHFFFAOYSA-N
XLogP2.35
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 52.35
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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Related Compounds

1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
CID 62023627
1-(5-chlorothiophen-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
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2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
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1-(5-chlorothiophen-2-yl)-2-propan-2-ylsulfanylpropan-1-one
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(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one (CID 62024187) is 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)c1ccc(Cl)s1)n1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is GNUHMZVAGAVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3S/c1-5(8(15)6-2-3-7(10)18-6)13-4-11-9(12-13)14(16)17/h2-5H,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 286.70 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 62024187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).