[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C12H21N5OS — CID 63314202

IUPAC[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCN2CCOCC2)n1C1CC1
InChIInChI=1S/C12H21N5OS/c13-9-11-14-15-12(17(11)10-1-2-10)19-8-5-16-3-6-18-7-4-16/h10H,1-9,13H2
InChIKeyCNUIIZZKWOPZEG-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.50
Rot. Bonds6

About [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314202) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63314202
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCN2CCOCC2)n1C1CC1
InChIInChI=1S/C12H21N5OS/c13-9-11-14-15-12(17(11)10-1-2-10)19-8-5-16-3-6-18-7-4-16/h10H,1-9,13H2
InChIKeyCNUIIZZKWOPZEG-UHFFFAOYSA-N
XLogP0.50
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63314202) is [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCCN2CCOCC2)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is CNUIIZZKWOPZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c13-9-11-14-15-12(17(11)10-1-2-10)19-8-5-16-3-6-18-7-4-16/h10H,1-9,13H2.
What are the key properties of [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 283.40 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).