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

C9H16N4S3 — CID 15050983

IUPAC1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine
SMILESCCCn1nc(N=C(SC)SC)nc1SC
InChIInChI=1S/C9H16N4S3/c1-5-6-13-8(14-2)10-7(12-13)11-9(15-3)16-4/h5-6H2,1-4H3
InChIKeyVAANVHMJWWSPLI-UHFFFAOYSA-N
MW276.46 g/mol
LogP3.12
Rot. Bonds4

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

1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine (PubChem CID 15050983) has the molecular formula C9H16N4S3 and a molecular weight of 276.46 g/mol. Its IUPAC name is 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine.

Molecular Properties

Compound Name1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine
PubChem CID15050983
Molecular FormulaC9H16N4S3
Molecular Weight276.46 g/mol
Exact Mass276.05
IUPAC Name1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine
SMILESCCCn1nc(N=C(SC)SC)nc1SC
InChIInChI=1S/C9H16N4S3/c1-5-6-13-8(14-2)10-7(12-13)11-9(15-3)16-4/h5-6H2,1-4H3
InChIKeyVAANVHMJWWSPLI-UHFFFAOYSA-N
XLogP3.12
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine?
The IUPAC name of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine (CID 15050983) is 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine.
What is the SMILES notation for 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine?
The canonical SMILES for 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine is CCCn1nc(N=C(SC)SC)nc1SC.
What is the InChIKey of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine?
The InChIKey is VAANVHMJWWSPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S3/c1-5-6-13-8(14-2)10-7(12-13)11-9(15-3)16-4/h5-6H2,1-4H3.
What are the key properties of 1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine?
1,1-bis(methylsulfanyl)-N-(5-methylsulfanyl-1-propyl-1,2,4-triazol-3-yl)methanimine has a molecular weight of 276.46 g/mol, XLogP of 3.12, 4 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-1-propyl-1,2,4-triazol-3-yl)methanimine is sourced from PubChem (CID 15050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).