1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine

C11H20N4OS — CID 23962003

IUPAC1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine
SMILESCCC(N)c1nnc(SC)n1CC1CCCO1
InChIInChI=1S/C11H20N4OS/c1-3-9(12)10-13-14-11(17-2)15(10)7-8-5-4-6-16-8/h8-9H,3-7,12H2,1-2H3
InChIKeyPSOSXTBCPISWPZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.59
Rot. Bonds5

About 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine

1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 23962003) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID23962003
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine
SMILESCCC(N)c1nnc(SC)n1CC1CCCO1
InChIInChI=1S/C11H20N4OS/c1-3-9(12)10-13-14-11(17-2)15(10)7-8-5-4-6-16-8/h8-9H,3-7,12H2,1-2H3
InChIKeyPSOSXTBCPISWPZ-UHFFFAOYSA-N
XLogP1.59
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine (CID 23962003) is 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine is CCC(N)c1nnc(SC)n1CC1CCCO1.
What is the InChIKey of 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is PSOSXTBCPISWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-9(12)10-13-14-11(17-2)15(10)7-8-5-4-6-16-8/h8-9H,3-7,12H2,1-2H3.
What are the key properties of 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine?
1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 23962003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).