[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

C11H18F2N4S — CID 114224148

IUPAC[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC1CCCC(F)(F)C1
InChIInChI=1S/C11H18F2N4S/c1-17-9(6-14)15-16-10(17)18-7-8-3-2-4-11(12,13)5-8/h8H,2-7,14H2,1H3
InChIKeyRGGJHLQTJSYZHY-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.19
Rot. Bonds4

About [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 114224148) has the molecular formula C11H18F2N4S and a molecular weight of 276.36 g/mol. Its IUPAC name is [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID114224148
Molecular FormulaC11H18F2N4S
Molecular Weight276.36 g/mol
Exact Mass276.12
IUPAC Name[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC1CCCC(F)(F)C1
InChIInChI=1S/C11H18F2N4S/c1-17-9(6-14)15-16-10(17)18-7-8-3-2-4-11(12,13)5-8/h8H,2-7,14H2,1H3
InChIKeyRGGJHLQTJSYZHY-UHFFFAOYSA-N
XLogP2.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 114224148) is [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCC1CCCC(F)(F)C1.
What is the InChIKey of [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RGGJHLQTJSYZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4S/c1-17-9(6-14)15-16-10(17)18-7-8-3-2-4-11(12,13)5-8/h8H,2-7,14H2,1H3.
What are the key properties of [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 276.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 114224148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).