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

C11H14BrN3OS — CID 102829768

IUPAC(4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc(Br)c(C)s1
InChIInChI=1S/C11H14BrN3OS/c1-3-4-15-9(6-13-14-15)11(16)10-5-8(12)7(2)17-10/h5-6,11,16H,3-4H2,1-2H3
InChIKeyRNTKXKDKFCQHGQ-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.90
Rot. Bonds4

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

(4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol (PubChem CID 102829768) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol
PubChem CID102829768
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc(Br)c(C)s1
InChIInChI=1S/C11H14BrN3OS/c1-3-4-15-9(6-13-14-15)11(16)10-5-8(12)7(2)17-10/h5-6,11,16H,3-4H2,1-2H3
InChIKeyRNTKXKDKFCQHGQ-UHFFFAOYSA-N
XLogP2.90
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Fluorothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 130594760
2-(4-bromothiophen-2-yl)-1-(2H-triazol-4-yl)ethanol
CID 80494604
(5-methylthiophen-2-yl)-(2H-triazol-4-yl)methanol
CID 80494698
2-(3-bromothiophen-2-yl)-1-(2H-triazol-4-yl)ethanol
CID 80494726
(3-bromothiophen-2-yl)-(2H-triazol-4-yl)methanol
CID 80494779
2-(5-bromothiophen-2-yl)-1-(2H-triazol-4-yl)ethanol
CID 80494848
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

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol (CID 102829768) is (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol is CCCn1nncc1C(O)c1cc(Br)c(C)s1.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
The InChIKey is RNTKXKDKFCQHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-3-4-15-9(6-13-14-15)11(16)10-5-8(12)7(2)17-10/h5-6,11,16H,3-4H2,1-2H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
(4-bromo-5-methylthiophen-2-yl)-(3-propyltriazol-4-yl)methanol has a molecular weight of 316.22 g/mol, XLogP of 2.90, 4 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-propyltriazol-4-yl)methanol is sourced from PubChem (CID 102829768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).