1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione

C17H16N7S2+ — CID 19903675

IUPAC1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione
SMILESC[N+]1(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)NC(=S)NC1=S
InChIInChI=1S/C17H15N7S2/c1-24(17(26)18-16(25)21-24)10-11-6-8-12(9-7-11)13-4-2-3-5-14(13)15-19-22-23-20-15/h2-9H,10H2,1H3,(H2-,18,19,20,21,22,23,25,26)/p+1
InChIKeyFTDKCZGRHLTAIG-UHFFFAOYSA-O
MW382.50 g/mol
LogP2.16
Rot. Bonds4

About 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione

1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione (PubChem CID 19903675) has the molecular formula C17H16N7S2+ and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione.

Molecular Properties

Compound Name1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione
PubChem CID19903675
Molecular FormulaC17H16N7S2+
Molecular Weight382.50 g/mol
Exact Mass382.09
IUPAC Name1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione
SMILESC[N+]1(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)NC(=S)NC1=S
InChIInChI=1S/C17H15N7S2/c1-24(17(26)18-16(25)21-24)10-11-6-8-12(9-7-11)13-4-2-3-5-14(13)15-19-22-23-20-15/h2-9H,10H2,1H3,(H2-,18,19,20,21,22,23,25,26)/p+1
InChIKeyFTDKCZGRHLTAIG-UHFFFAOYSA-O
XLogP2.16
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile
CID 176681364
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 15289541
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-(dimethoxymethyl)phenyl]phenyl]-2H-tetrazole
CID 59263962
5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10323527
3-methoxy-2,6-dimethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyridine
CID 151578231
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione?
The IUPAC name of 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione (CID 19903675) is 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione.
What is the SMILES notation for 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione?
The canonical SMILES for 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione is C[N+]1(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)NC(=S)NC1=S.
What is the InChIKey of 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione?
The InChIKey is FTDKCZGRHLTAIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N7S2/c1-24(17(26)18-16(25)21-24)10-11-6-8-12(9-7-11)13-4-2-3-5-14(13)15-19-22-23-20-15/h2-9H,10H2,1H3,(H2-,18,19,20,21,22,23,25,26)/p+1.
What are the key properties of 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione?
1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione has a molecular weight of 382.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione is sourced from PubChem (CID 19903675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).