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

C9H16N4S — CID 43530247

IUPAC[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESNCC1CCCCC1Sc1ncn[nH]1
InChIInChI=1S/C9H16N4S/c10-5-7-3-1-2-4-8(7)14-9-11-6-12-13-9/h6-8H,1-5,10H2,(H,11,12,13)
InChIKeyPDTIAOAGVRUCRF-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.41
Rot. Bonds3

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

[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (PubChem CID 43530247) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
PubChem CID43530247
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESNCC1CCCCC1Sc1ncn[nH]1
InChIInChI=1S/C9H16N4S/c10-5-7-3-1-2-4-8(7)14-9-11-6-12-13-9/h6-8H,1-5,10H2,(H,11,12,13)
InChIKeyPDTIAOAGVRUCRF-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (CID 43530247) is [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is NCC1CCCCC1Sc1ncn[nH]1.
What is the InChIKey of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The InChIKey is PDTIAOAGVRUCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c10-5-7-3-1-2-4-8(7)14-9-11-6-12-13-9/h6-8H,1-5,10H2,(H,11,12,13).
What are the key properties of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine has a molecular weight of 212.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43530247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).