(4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol

C14H12BrN3OS — CID 102829577

IUPAC(4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol
SMILESCc1sc(C(O)c2cnnn2-c2ccccc2)cc1Br
InChIInChI=1S/C14H12BrN3OS/c1-9-11(15)7-13(20-9)14(19)12-8-16-17-18(12)10-5-3-2-4-6-10/h2-8,14,19H,1H3
InChIKeyNEEIWCPDFDHPIP-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.48
Rot. Bonds3

About (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol

(4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol (PubChem CID 102829577) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol
PubChem CID102829577
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol
SMILESCc1sc(C(O)c2cnnn2-c2ccccc2)cc1Br
InChIInChI=1S/C14H12BrN3OS/c1-9-11(15)7-13(20-9)14(19)12-8-16-17-18(12)10-5-3-2-4-6-10/h2-8,14,19H,1H3
InChIKeyNEEIWCPDFDHPIP-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4-Bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
CID 81443916
1-[1-[(5-Bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
CID 81444387
1-[1-[(3-Bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
CID 81444781
(4-Bromo-5-methylthiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 102829552
(4-Bromo-5-methylthiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 102829553
(4-Bromo-5-methylthiophen-2-yl)-pyrazin-2-ylmethanol
CID 102829555
(4-Bromo-5-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 102829636
(4-Bromo-5-methylthiophen-2-yl)-(2-ethylpyrazol-3-yl)methanol
CID 102829710
(4-Bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol
CID 102829768
(4-Bromo-5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanol
CID 102829929
2-(5-Bromothiophen-2-yl)-1-(1-phenylpyrazol-3-yl)ethanol
CID 105087208
2-(5-Bromothiophen-2-yl)-1-(2-phenyltriazol-4-yl)ethanol
CID 105087327

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol (CID 102829577) is (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol is Cc1sc(C(O)c2cnnn2-c2ccccc2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol?
The InChIKey is NEEIWCPDFDHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-9-11(15)7-13(20-9)14(19)12-8-16-17-18(12)10-5-3-2-4-6-10/h2-8,14,19H,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol?
(4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol has a molecular weight of 350.24 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-(3-phenyltriazol-4-yl)methanol is sourced from PubChem (CID 102829577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).