4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium

C18H25F3N5S+ — CID 7436580

IUPAC4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CCSCC1
InChIInChI=1S/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/p+1/t15-/m1/s1
InChIKeyNLAROEGDVZGTAH-OAHLLOKOSA-O
MW400.49 g/mol
LogP2.56
Rot. Bonds5

About 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium (PubChem CID 7436580) has the molecular formula C18H25F3N5S+ and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
PubChem CID7436580
Molecular FormulaC18H25F3N5S+
Molecular Weight400.49 g/mol
Exact Mass400.18
IUPAC Name4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CCSCC1
InChIInChI=1S/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/p+1/t15-/m1/s1
InChIKeyNLAROEGDVZGTAH-OAHLLOKOSA-O
XLogP2.56
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437297
4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437299
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7205256
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium (CID 7436580) is 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium is CCC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CCSCC1.
What is the InChIKey of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium?
The InChIKey is NLAROEGDVZGTAH-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium?
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium has a molecular weight of 400.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium is sourced from PubChem (CID 7436580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).