(1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol

C13H11ClN4OS — CID 99838626

IUPAC(1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol
SMILESO[C@H](Cn1nnc(-c2ccsc2)n1)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClN4OS/c14-11-3-1-2-9(6-11)12(19)7-18-16-13(15-17-18)10-4-5-20-8-10/h1-6,8,12,19H,7H2/t12-/m1/s1
InChIKeyNKVLBMJPPPREQB-GFCCVEGCSA-N
MW306.78 g/mol
LogP2.79
Rot. Bonds4

About (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol

(1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol (PubChem CID 99838626) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol
PubChem CID99838626
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name(1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol
SMILESO[C@H](Cn1nnc(-c2ccsc2)n1)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClN4OS/c14-11-3-1-2-9(6-11)12(19)7-18-16-13(15-17-18)10-4-5-20-8-10/h1-6,8,12,19H,7H2/t12-/m1/s1
InChIKeyNKVLBMJPPPREQB-GFCCVEGCSA-N
XLogP2.79
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128298
1-(3-bromophenyl)-2-(5-pyridin-3-yltetrazol-2-yl)ethanol
CID 110887951
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(5-thiophen-3-yltetrazol-2-yl)propan-2-ol
CID 100730462
(2-chloro-6-fluorophenyl)methyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677472
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713103
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969239
(3,4-dichlorophenyl)methyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677471
(2R)-1-[5-(3-chlorophenyl)tetrazol-2-yl]-3-morpholin-4-ylpropan-2-ol
CID 95575927
N-(3-chloro-4-methylphenyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9127998
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7490847
1-(3-chlorophenyl)-2-(5-pyridin-4-ylpyrazol-1-yl)ethanol
CID 75389470
N-(2-hydroxyethyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 43416200

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol?
The IUPAC name of (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol (CID 99838626) is (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol is O[C@H](Cn1nnc(-c2ccsc2)n1)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol?
The InChIKey is NKVLBMJPPPREQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c14-11-3-1-2-9(6-11)12(19)7-18-16-13(15-17-18)10-4-5-20-8-10/h1-6,8,12,19H,7H2/t12-/m1/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol?
(1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol has a molecular weight of 306.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-2-(5-thiophen-3-yltetrazol-2-yl)ethanol is sourced from PubChem (CID 99838626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).