[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C12H18N6OS — CID 63314384

IUPAC[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)c1noc(CSc2nnc(CN)n2C2CC2)n1
InChIInChI=1S/C12H18N6OS/c1-7(2)11-14-10(19-17-11)6-20-12-16-15-9(5-13)18(12)8-3-4-8/h7-8H,3-6,13H2,1-2H3
InChIKeyUVQNYWGRUXLKLX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.87
Rot. Bonds6

About [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314384) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314384
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)c1noc(CSc2nnc(CN)n2C2CC2)n1
InChIInChI=1S/C12H18N6OS/c1-7(2)11-14-10(19-17-11)6-20-12-16-15-9(5-13)18(12)8-3-4-8/h7-8H,3-6,13H2,1-2H3
InChIKeyUVQNYWGRUXLKLX-UHFFFAOYSA-N
XLogP1.87
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 55204681
[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947
[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 82927901
[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55206590
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314684
3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574985
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 55203724
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
[4-cyclopropyl-5-[(4-ethylmorpholin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 79171347
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954
[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63314862

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314384) is [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CC(C)c1noc(CSc2nnc(CN)n2C2CC2)n1.
What is the InChIKey of [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is UVQNYWGRUXLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-7(2)11-14-10(19-17-11)6-20-12-16-15-9(5-13)18(12)8-3-4-8/h7-8H,3-6,13H2,1-2H3.
What are the key properties of [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 294.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).