[1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine

C9H16N4S — CID 82508555

IUPAC[1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESNCC1(Sc2ncn[nH]2)CCCCC1
InChIInChI=1S/C9H16N4S/c10-6-9(4-2-1-3-5-9)14-8-11-7-12-13-8/h7H,1-6,10H2,(H,11,12,13)
InChIKeyXSLCIJZVBZREGU-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.56
Rot. Bonds3

About [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine

[1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (PubChem CID 82508555) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
PubChem CID82508555
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name[1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESNCC1(Sc2ncn[nH]2)CCCCC1
InChIInChI=1S/C9H16N4S/c10-6-9(4-2-1-3-5-9)14-8-11-7-12-13-8/h7H,1-6,10H2,(H,11,12,13)
InChIKeyXSLCIJZVBZREGU-UHFFFAOYSA-N
XLogP1.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43530244
CID 43530245
CID 43530245
CID 43530246
CID 43530246
CID 43530247
CID 43530247
CID 43530248
CID 43530248
CID 43530249
CID 43530249
CID 62355670
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CID 62576461
CID 62576461

Frequently Asked Questions

What is the IUPAC name of [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (CID 82508555) is [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is NCC1(Sc2ncn[nH]2)CCCCC1.
What is the InChIKey of [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The InChIKey is XSLCIJZVBZREGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c10-6-9(4-2-1-3-5-9)14-8-11-7-12-13-8/h7H,1-6,10H2,(H,11,12,13).
What are the key properties of [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
[1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine has a molecular weight of 212.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 82508555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).