2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol

C13H17ClN4O — CID 155675467

IUPAC2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol
SMILESCCCCC(C)(O)c1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C13H17ClN4O/c1-3-4-7-13(2,19)11-6-5-9(14)8-10(11)12-15-17-18-16-12/h5-6,8,19H,3-4,7H2,1-2H3,(H,15,16,17,18)
InChIKeyPPYBPSHARYJJKF-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol

2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol (PubChem CID 155675467) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol
PubChem CID155675467
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol
SMILESCCCCC(C)(O)c1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C13H17ClN4O/c1-3-4-7-13(2,19)11-6-5-9(14)8-10(11)12-15-17-18-16-12/h5-6,8,19H,3-4,7H2,1-2H3,(H,15,16,17,18)
InChIKeyPPYBPSHARYJJKF-UHFFFAOYSA-N
XLogP2.92
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol?
The IUPAC name of 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol (CID 155675467) is 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol.
What is the SMILES notation for 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol?
The canonical SMILES for 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol is CCCCC(C)(O)c1ccc(Cl)cc1-c1nn[nH]n1.
What is the InChIKey of 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol?
The InChIKey is PPYBPSHARYJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-4-7-13(2,19)11-6-5-9(14)8-10(11)12-15-17-18-16-12/h5-6,8,19H,3-4,7H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol?
2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol has a molecular weight of 280.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-2-ol is sourced from PubChem (CID 155675467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).