[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane

C11H20N4OS — CID 167930575

IUPAC[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(C)(=O)=Nc1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C11H20N4OS/c1-17(2,16)15-11-12-10(13-14-11)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyPBOGINMTMOHFRM-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.29
Rot. Bonds3

About [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane

[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 167930575) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID167930575
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(C)(=O)=Nc1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C11H20N4OS/c1-17(2,16)15-11-12-10(13-14-11)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyPBOGINMTMOHFRM-UHFFFAOYSA-N
XLogP2.29
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 167930575) is [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is CS(C)(=O)=Nc1n[nH]c(CC2CCCCC2)n1.
What is the InChIKey of [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is PBOGINMTMOHFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-17(2,16)15-11-12-10(13-14-11)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,13,14).
What are the key properties of [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 256.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 167930575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).