cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

C12H23N4S+ — CID 2374641

IUPACcyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCC[NH+](Cn1ncn(C)c1=S)C1CCCCC1
InChIInChI=1S/C12H22N4S/c1-3-15(11-7-5-4-6-8-11)10-16-12(17)14(2)9-13-16/h9,11H,3-8,10H2,1-2H3/p+1
InChIKeyKMWNRZHGSVNOIY-UHFFFAOYSA-O
MW255.41 g/mol
LogP1.15
Rot. Bonds4

About cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (PubChem CID 2374641) has the molecular formula C12H23N4S+ and a molecular weight of 255.41 g/mol. Its IUPAC name is cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.

Molecular Properties

Compound Namecyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
PubChem CID2374641
Molecular FormulaC12H23N4S+
Molecular Weight255.41 g/mol
Exact Mass255.16
IUPAC Namecyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCC[NH+](Cn1ncn(C)c1=S)C1CCCCC1
InChIInChI=1S/C12H22N4S/c1-3-15(11-7-5-4-6-8-11)10-16-12(17)14(2)9-13-16/h9,11H,3-8,10H2,1-2H3/p+1
InChIKeyKMWNRZHGSVNOIY-UHFFFAOYSA-O
XLogP1.15
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The IUPAC name of cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (CID 2374641) is cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.
What is the SMILES notation for cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The canonical SMILES for cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is CC[NH+](Cn1ncn(C)c1=S)C1CCCCC1.
What is the InChIKey of cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The InChIKey is KMWNRZHGSVNOIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N4S/c1-3-15(11-7-5-4-6-8-11)10-16-12(17)14(2)9-13-16/h9,11H,3-8,10H2,1-2H3/p+1.
What are the key properties of cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium has a molecular weight of 255.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is sourced from PubChem (CID 2374641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).