1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine

C12H14N4S3 — CID 15050987

IUPAC1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine
SMILESCSC(=Nc1nnc(SC)n1-c1ccccc1)SC
InChIInChI=1S/C12H14N4S3/c1-17-11-15-14-10(13-12(18-2)19-3)16(11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyUPENJFZFYRJMBB-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.70
Rot. Bonds3

About 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine

1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine (PubChem CID 15050987) has the molecular formula C12H14N4S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine.

Molecular Properties

Compound Name1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine
PubChem CID15050987
Molecular FormulaC12H14N4S3
Molecular Weight310.47 g/mol
Exact Mass310.04
IUPAC Name1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine
SMILESCSC(=Nc1nnc(SC)n1-c1ccccc1)SC
InChIInChI=1S/C12H14N4S3/c1-17-11-15-14-10(13-12(18-2)19-3)16(11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyUPENJFZFYRJMBB-UHFFFAOYSA-N
XLogP3.70
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
4-methyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)thiadiazole
CID 54397147
2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159
2-methylsulfanyl-3-phenylimidazol-4-amine
CID 101471357
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
6-[(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 5046474
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one
CID 14222690
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
5-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)disulfanyl]-4-phenyl-1,2,4-triazol-3-amine
CID 138721906

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine?
The IUPAC name of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine (CID 15050987) is 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine.
What is the SMILES notation for 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine?
The canonical SMILES for 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine is CSC(=Nc1nnc(SC)n1-c1ccccc1)SC.
What is the InChIKey of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine?
The InChIKey is UPENJFZFYRJMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S3/c1-17-11-15-14-10(13-12(18-2)19-3)16(11)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine?
1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine has a molecular weight of 310.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methanimine is sourced from PubChem (CID 15050987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).