5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole

C12H13ClN4O — CID 155413798

IUPAC5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole
SMILESC[C@H](Oc1ccc(Cl)cc1C1CC1)c1nn[nH]n1
InChIInChI=1S/C12H13ClN4O/c1-7(12-14-16-17-15-12)18-11-5-4-9(13)6-10(11)8-2-3-8/h4-8H,2-3H2,1H3,(H,14,15,16,17)/t7-/m0/s1
InChIKeyUXXJOAFRORNUAF-ZETCQYMHSA-N
MW264.72 g/mol
LogP2.87
Rot. Bonds4

About 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole

5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole (PubChem CID 155413798) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole
PubChem CID155413798
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole
SMILESC[C@H](Oc1ccc(Cl)cc1C1CC1)c1nn[nH]n1
InChIInChI=1S/C12H13ClN4O/c1-7(12-14-16-17-15-12)18-11-5-4-9(13)6-10(11)8-2-3-8/h4-8H,2-3H2,1H3,(H,14,15,16,17)/t7-/m0/s1
InChIKeyUXXJOAFRORNUAF-ZETCQYMHSA-N
XLogP2.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole?
The IUPAC name of 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole (CID 155413798) is 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole.
What is the SMILES notation for 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole?
The canonical SMILES for 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole is C[C@H](Oc1ccc(Cl)cc1C1CC1)c1nn[nH]n1.
What is the InChIKey of 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole?
The InChIKey is UXXJOAFRORNUAF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-7(12-14-16-17-15-12)18-11-5-4-9(13)6-10(11)8-2-3-8/h4-8H,2-3H2,1H3,(H,14,15,16,17)/t7-/m0/s1.
What are the key properties of 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole?
5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole has a molecular weight of 264.72 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole is sourced from PubChem (CID 155413798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).