4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione

C16H14N4S2 — CID 3614161

IUPAC4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CN2c3ccccc3Sc3ccccc32)n[nH]c1=S
InChIInChI=1S/C16H14N4S2/c1-19-15(17-18-16(19)21)10-20-11-6-2-4-8-13(11)22-14-9-5-3-7-12(14)20/h2-9H,10H2,1H3,(H,18,21)
InChIKeyHZPBGXZSFIVKCO-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.28
Rot. Bonds2

About 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3614161) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3614161
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CN2c3ccccc3Sc3ccccc32)n[nH]c1=S
InChIInChI=1S/C16H14N4S2/c1-19-15(17-18-16(19)21)10-20-11-6-2-4-8-13(11)22-14-9-5-3-7-12(14)20/h2-9H,10H2,1H3,(H,18,21)
InChIKeyHZPBGXZSFIVKCO-UHFFFAOYSA-N
XLogP4.28
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 9497464
3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11741851
2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7022172
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
10-(1H-imidazol-2-ylmethyl)phenothiazine
CID 24841511
3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 130585923
10-butylphenothiazine;propane
CID 177020956
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
10-(2,2-dimethylpropyl)phenothiazine
CID 69273925
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
10-(2-phenylethyl)phenothiazine
CID 4594348
3-phenothiazin-10-ylpropan-1-amine
CID 11079240

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 3614161) is 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione is Cn1c(CN2c3ccccc3Sc3ccccc32)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HZPBGXZSFIVKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-19-15(17-18-16(19)21)10-20-11-6-2-4-8-13(11)22-14-9-5-3-7-12(14)20/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 326.45 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3614161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).