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

C10H18N4S — CID 43530245

IUPAC[4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCC1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C10H18N4S/c1-7-2-3-8(5-11)9(4-7)15-10-12-6-13-14-10/h6-9H,2-5,11H2,1H3,(H,12,13,14)
InChIKeyZGOFZPICMNYYFH-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.66
Rot. Bonds3

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

[4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (PubChem CID 43530245) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
PubChem CID43530245
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name[4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCC1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C10H18N4S/c1-7-2-3-8(5-11)9(4-7)15-10-12-6-13-14-10/h6-9H,2-5,11H2,1H3,(H,12,13,14)
InChIKeyZGOFZPICMNYYFH-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (CID 43530245) is [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is CC1CCC(CN)C(Sc2ncn[nH]2)C1.
What is the InChIKey of [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The InChIKey is ZGOFZPICMNYYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-7-2-3-8(5-11)9(4-7)15-10-12-6-13-14-10/h6-9H,2-5,11H2,1H3,(H,12,13,14).
What are the key properties of [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
[4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine has a molecular weight of 226.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43530245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).