1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol

C9H9BrClN3OS — CID 107046517

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc(Br)c(Cl)s2)nn1
InChIInChI=1S/C9H9BrClN3OS/c1-14-4-5(12-13-14)2-7(15)8-3-6(10)9(11)16-8/h3-4,7,15H,2H2,1H3
InChIKeyNUMNPWKIPSNDJD-UHFFFAOYSA-N
MW322.62 g/mol
LogP2.57
Rot. Bonds3

About 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol

1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol (PubChem CID 107046517) has the molecular formula C9H9BrClN3OS and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
PubChem CID107046517
Molecular FormulaC9H9BrClN3OS
Molecular Weight322.62 g/mol
Exact Mass320.93
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc(Br)c(Cl)s2)nn1
InChIInChI=1S/C9H9BrClN3OS/c1-14-4-5(12-13-14)2-7(15)8-3-6(10)9(11)16-8/h3-4,7,15H,2H2,1H3
InChIKeyNUMNPWKIPSNDJD-UHFFFAOYSA-N
XLogP2.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Bromo-5-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 102829636
(4-Bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol
CID 102829768
1-(4-Bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 102829914
(4-Bromo-5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanol
CID 102829929
1-(4-Bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 102830009
(4-Bromo-5-chlorothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 102830038
1-(4-Bromo-5-chlorothiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 102830087
1-(4-Bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
CID 102830097
(4-Bromo-5-chlorothiophen-2-yl)-(3-propyltriazol-4-yl)methanol
CID 102830282
(4-Bromo-5-chlorothiophen-2-yl)-(1-methylpyrazol-3-yl)methanol
CID 103130358
(5-Bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methanol
CID 106461195
(4-Bromo-5-chlorothiophen-2-yl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106461442

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol (CID 107046517) is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol is Cn1cc(CC(O)c2cc(Br)c(Cl)s2)nn1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The InChIKey is NUMNPWKIPSNDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3OS/c1-14-4-5(12-13-14)2-7(15)8-3-6(10)9(11)16-8/h3-4,7,15H,2H2,1H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol has a molecular weight of 322.62 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 107046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).