4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate

C13H17N5S — CID 12869142

IUPAC4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
SMILESCn1nc([S-])[n+](C2CCCCC2)c1-c1cnccn1
InChIInChI=1S/C13H17N5S/c1-17-12(11-9-14-7-8-15-11)18(13(19)16-17)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3
InChIKeyPHCPNMKGJXSHAX-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.58
Rot. Bonds2

About 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate

4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 12869142) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID12869142
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
SMILESCn1nc([S-])[n+](C2CCCCC2)c1-c1cnccn1
InChIInChI=1S/C13H17N5S/c1-17-12(11-9-14-7-8-15-11)18(13(19)16-17)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3
InChIKeyPHCPNMKGJXSHAX-UHFFFAOYSA-N
XLogP1.58
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate (CID 12869142) is 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate is Cn1nc([S-])[n+](C2CCCCC2)c1-c1cnccn1.
What is the InChIKey of 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is PHCPNMKGJXSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-17-12(11-9-14-7-8-15-11)18(13(19)16-17)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3.
What are the key properties of 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 275.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 12869142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).