(5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol

C13H16BrN3OS — CID 106465468

IUPAC(5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H16BrN3OS/c1-17-11(13(14)15-16-17)12(18)10-7-8-5-3-2-4-6-9(8)19-10/h7,12,18H,2-6H2,1H3
InChIKeySNUHFGSVFSCQCK-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.99
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol

(5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol (PubChem CID 106465468) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
PubChem CID106465468
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H16BrN3OS/c1-17-11(13(14)15-16-17)12(18)10-7-8-5-3-2-4-6-9(8)19-10/h7,12,18H,2-6H2,1H3
InChIKeySNUHFGSVFSCQCK-UHFFFAOYSA-N
XLogP2.99
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.99
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
(4-Bromo-5-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 102829636
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
1-Benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106461193
(5-Bromo-3-methyltriazol-4-yl)-(5-ethylthiophen-2-yl)methanol
CID 106461206

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol (CID 106465468) is (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol is Cn1nnc(Br)c1C(O)c1cc2c(s1)CCCCC2.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The InChIKey is SNUHFGSVFSCQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-17-11(13(14)15-16-17)12(18)10-7-8-5-3-2-4-6-9(8)19-10/h7,12,18H,2-6H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
(5-bromo-3-methyltriazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol has a molecular weight of 342.26 g/mol, XLogP of 2.99, 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)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol is sourced from PubChem (CID 106465468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).