(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol

C8H7Br2N3OS — CID 115836012

IUPAC(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
SMILESCn1nncc1C(O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H7Br2N3OS/c1-13-5(3-11-12-13)7(14)6-2-4(9)8(10)15-6/h2-3,7,14H,1H3
InChIKeyKRLPUNUAEQKHEV-UHFFFAOYSA-N
MW353.04 g/mol
LogP2.48
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol

(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 115836012) has the molecular formula C8H7Br2N3OS and a molecular weight of 353.04 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
PubChem CID115836012
Molecular FormulaC8H7Br2N3OS
Molecular Weight353.04 g/mol
Exact Mass350.87
IUPAC Name(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
SMILESCn1nncc1C(O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H7Br2N3OS/c1-13-5(3-11-12-13)7(14)6-2-4(9)8(10)15-6/h2-3,7,14H,1H3
InChIKeyKRLPUNUAEQKHEV-UHFFFAOYSA-N
XLogP2.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.04
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 114685175
(4,5-dibromothiophen-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 80535503
(3-bromo-4-methoxyphenyl)-(3-methyltriazol-4-yl)methanol
CID 114684704
(3-bromo-5-chlorophenyl)-(3-methyltriazol-4-yl)methanol
CID 107947817
(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methanol
CID 80535532
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dibromothiophen-2-yl)methanol
CID 115835804
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043393
(4,5-dibromothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879530
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
CID 103430671
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
(3-methyltriazol-4-yl)-(4-propan-2-ylthiadiazol-5-yl)methanol
CID 105128739
(3-chlorophenyl)-(3-methyltriazol-4-yl)methanol
CID 114684801

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol (CID 115836012) is (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol is Cn1nncc1C(O)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is KRLPUNUAEQKHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3OS/c1-13-5(3-11-12-13)7(14)6-2-4(9)8(10)15-6/h2-3,7,14H,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol?
(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 353.04 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 115836012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).