(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol

C8H8N4O3S — CID 103942106

IUPAC(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(-n2cncn2)s1
InChIInChI=1S/C8H8N4O3S/c1-5(13)7-2-6(12(14)15)8(16-7)11-4-9-3-10-11/h2-5,13H,1H3/t5-/m1/s1
InChIKeyDTGIZAMYSPQUDQ-RXMQYKEDSA-N
MW240.24 g/mol
LogP1.29
Rot. Bonds3

About (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol

(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol (PubChem CID 103942106) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
PubChem CID103942106
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(-n2cncn2)s1
InChIInChI=1S/C8H8N4O3S/c1-5(13)7-2-6(12(14)15)8(16-7)11-4-9-3-10-11/h2-5,13H,1H3/t5-/m1/s1
InChIKeyDTGIZAMYSPQUDQ-RXMQYKEDSA-N
XLogP1.29
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
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

(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol
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(1R)-1-(5-imidazol-1-yl-4-nitrothiophen-2-yl)ethanol
CID 103942108
1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
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(1R)-1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
CID 103942123
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964528
(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol
CID 103942157
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol (CID 103942106) is (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(-n2cncn2)s1.
What is the InChIKey of (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol?
The InChIKey is DTGIZAMYSPQUDQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H8N4O3S/c1-5(13)7-2-6(12(14)15)8(16-7)11-4-9-3-10-11/h2-5,13H,1H3/t5-/m1/s1.
What are the key properties of (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol?
(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol has a molecular weight of 240.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol is sourced from PubChem (CID 103942106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).