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

C10H18N4S — CID 43530246

IUPAC[2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine
SMILESNCC1CCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C10H18N4S/c11-6-8-4-2-1-3-5-9(8)15-10-12-7-13-14-10/h7-9H,1-6,11H2,(H,12,13,14)
InChIKeySTCQWEQUNYGLGX-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.80
Rot. Bonds3

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

[2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine (PubChem CID 43530246) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine.

Molecular Properties

Compound Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine
PubChem CID43530246
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine
SMILESNCC1CCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C10H18N4S/c11-6-8-4-2-1-3-5-9(8)15-10-12-7-13-14-10/h7-9H,1-6,11H2,(H,12,13,14)
InChIKeySTCQWEQUNYGLGX-UHFFFAOYSA-N
XLogP1.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.80
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)cycloheptyl]methanamine?
The IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine (CID 43530246) is [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine.
What is the SMILES notation for [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine?
The canonical SMILES for [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine is NCC1CCCCCC1Sc1ncn[nH]1.
What is the InChIKey of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine?
The InChIKey is STCQWEQUNYGLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c11-6-8-4-2-1-3-5-9(8)15-10-12-7-13-14-10/h7-9H,1-6,11H2,(H,12,13,14).
What are the key properties of [2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine?
[2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptyl]methanamine has a molecular weight of 226.35 g/mol, XLogP of 1.80, 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)cycloheptyl]methanamine is sourced from PubChem (CID 43530246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).