1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol

C11H13ClN4O — CID 155675452

IUPAC1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C11H13ClN4O/c1-2-3-10(17)8-5-4-7(12)6-9(8)11-13-15-16-14-11/h4-6,10,17H,2-3H2,1H3,(H,13,14,15,16)
InChIKeyBZEAPBWMFKJHNK-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.35
Rot. Bonds4

About 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol

1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol (PubChem CID 155675452) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol
PubChem CID155675452
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C11H13ClN4O/c1-2-3-10(17)8-5-4-7(12)6-9(8)11-13-15-16-14-11/h4-6,10,17H,2-3H2,1H3,(H,13,14,15,16)
InChIKeyBZEAPBWMFKJHNK-UHFFFAOYSA-N
XLogP2.35
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol?
The IUPAC name of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol (CID 155675452) is 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol.
What is the SMILES notation for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol?
The canonical SMILES for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol is CCCC(O)c1ccc(Cl)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol?
The InChIKey is BZEAPBWMFKJHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-2-3-10(17)8-5-4-7(12)6-9(8)11-13-15-16-14-11/h4-6,10,17H,2-3H2,1H3,(H,13,14,15,16).
What are the key properties of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol?
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol has a molecular weight of 252.70 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]butan-1-ol is sourced from PubChem (CID 155675452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).