[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine

C13H24N4S — CID 61347263

IUPAC[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C13H24N4S/c1-3-4-10-5-6-11(8-14)12(7-10)18-13-15-9(2)16-17-13/h10-12H,3-8,14H2,1-2H3,(H,15,16,17)
InChIKeyDVHZOZQISVYYTK-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.75
Rot. Bonds5

About [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine

[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine (PubChem CID 61347263) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
PubChem CID61347263
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C13H24N4S/c1-3-4-10-5-6-11(8-14)12(7-10)18-13-15-9(2)16-17-13/h10-12H,3-8,14H2,1-2H3,(H,15,16,17)
InChIKeyDVHZOZQISVYYTK-UHFFFAOYSA-N
XLogP2.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The IUPAC name of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine (CID 61347263) is [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The canonical SMILES for [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine is CCCC1CCC(CN)C(Sc2n[nH]c(C)n2)C1.
What is the InChIKey of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The InChIKey is DVHZOZQISVYYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-3-4-10-5-6-11(8-14)12(7-10)18-13-15-9(2)16-17-13/h10-12H,3-8,14H2,1-2H3,(H,15,16,17).
What are the key properties of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine has a molecular weight of 268.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine is sourced from PubChem (CID 61347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).