[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

C19H20FN8S+ — CID 9285157

IUPAC[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nnn(-c2cccc(F)c2)c1=S
InChIInChI=1S/C19H19FN8S/c1-14(15-6-8-17(9-7-15)26-12-21-11-22-26)25(2)13-27-19(29)28(24-23-27)18-5-3-4-16(20)10-18/h3-12,14H,13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyGZMDSGQBBISFPA-AWEZNQCLSA-O
MW411.49 g/mol
LogP1.75
Rot. Bonds6

About [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (PubChem CID 9285157) has the molecular formula C19H20FN8S+ and a molecular weight of 411.49 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
PubChem CID9285157
Molecular FormulaC19H20FN8S+
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nnn(-c2cccc(F)c2)c1=S
InChIInChI=1S/C19H19FN8S/c1-14(15-6-8-17(9-7-15)26-12-21-11-22-26)25(2)13-27-19(29)28(24-23-27)18-5-3-4-16(20)10-18/h3-12,14H,13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyGZMDSGQBBISFPA-AWEZNQCLSA-O
XLogP1.75
TPSA70.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9284853
methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285099
[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285023
methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285039
1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
CID 9284918
(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9284921
methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285017
methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
CID 9285123
[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 11938543
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285141
(5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9284949

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The IUPAC name of [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (CID 9285157) is [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.
What is the SMILES notation for [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The canonical SMILES for [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is C[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nnn(-c2cccc(F)c2)c1=S.
What is the InChIKey of [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The InChIKey is GZMDSGQBBISFPA-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H19FN8S/c1-14(15-6-8-17(9-7-15)26-12-21-11-22-26)25(2)13-27-19(29)28(24-23-27)18-5-3-4-16(20)10-18/h3-12,14H,13H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium has a molecular weight of 411.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is sourced from PubChem (CID 9285157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).