1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione

C19H20N8S — CID 9284918

IUPAC1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cn1nnn(-c2ccccc2)c1=S
InChIInChI=1S/C19H20N8S/c1-15(16-8-10-17(11-9-16)25-13-20-12-21-25)24(2)14-26-19(28)27(23-22-26)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3/t15-/m0/s1
InChIKeyOMZWQBBDNRRTNU-HNNXBMFYSA-N
MW392.49 g/mol
LogP3.03
Rot. Bonds6

About 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione

1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione (PubChem CID 9284918) has the molecular formula C19H20N8S and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione.

Molecular Properties

Compound Name1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
PubChem CID9284918
Molecular FormulaC19H20N8S
Molecular Weight392.49 g/mol
Exact Mass392.15
IUPAC Name1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cn1nnn(-c2ccccc2)c1=S
InChIInChI=1S/C19H20N8S/c1-15(16-8-10-17(11-9-16)25-13-20-12-21-25)24(2)14-26-19(28)27(23-22-26)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3/t15-/m0/s1
InChIKeyOMZWQBBDNRRTNU-HNNXBMFYSA-N
XLogP3.03
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
CID 9284976
5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9285090
N-methyl-1-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]tetrazol-5-amine
CID 9030453
(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 9284992
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285124
[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285157
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea
CID 9098369
2-[4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]phenyl]benzonitrile
CID 42937152
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-methyl-2-(1-phenylpyrazol-4-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51335766

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione?
The IUPAC name of 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione (CID 9284918) is 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione.
What is the SMILES notation for 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione?
The canonical SMILES for 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cn1nnn(-c2ccccc2)c1=S.
What is the InChIKey of 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione?
The InChIKey is OMZWQBBDNRRTNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N8S/c1-15(16-8-10-17(11-9-16)25-13-20-12-21-25)24(2)14-26-19(28)27(23-22-26)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione?
1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione has a molecular weight of 392.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione is sourced from PubChem (CID 9284918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).