(5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol

C12H16BrN3OS — CID 106461340

IUPAC(5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C12H16BrN3OS/c1-12(2,3)8-6-5-7(18-8)10(17)9-11(13)14-15-16(9)4/h5-6,10,17H,1-4H3
InChIKeyQCSHFLMZXQHGHR-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.02
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol

(5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol (PubChem CID 106461340) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol
PubChem CID106461340
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C12H16BrN3OS/c1-12(2,3)8-6-5-7(18-8)10(17)9-11(13)14-15-16(9)4/h5-6,10,17H,1-4H3
InChIKeyQCSHFLMZXQHGHR-UHFFFAOYSA-N
XLogP3.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Bromo-3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 106461189
(5-Bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 106465419
(5-Bromo-3-methyltriazol-4-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 106465440
[1-(3-Methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82208289
(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-(5-Bromo-3-methyltriazol-4-yl)-1-thiophen-2-ylethanol
CID 106461100
(5-Bromo-3-methyltriazol-4-yl)-(5-bromothiophen-2-yl)methanol
CID 106461122
(5-Bromo-3-methyltriazol-4-yl)-thiophen-3-ylmethanol
CID 106461139
(5-Bromo-3-methyltriazol-4-yl)-thiophen-2-ylmethanol
CID 106461147
(5-Bromo-3-methyltriazol-4-yl)-(3-methylthiophen-2-yl)methanol
CID 106461166
(5-Bromo-3-methyltriazol-4-yl)-(5-methylthiophen-2-yl)methanol
CID 106461173

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol (CID 106461340) is (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol is Cn1nnc(Br)c1C(O)c1ccc(C(C)(C)C)s1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol?
The InChIKey is QCSHFLMZXQHGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-12(2,3)8-6-5-7(18-8)10(17)9-11(13)14-15-16(9)4/h5-6,10,17H,1-4H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol?
(5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol has a molecular weight of 330.25 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(5-tert-butylthiophen-2-yl)methanol is sourced from PubChem (CID 106461340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).