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

C11H17N5OS — CID 63313830

IUPAC[5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1cc(C)no1
InChIInChI=1S/C11H17N5OS/c1-3-4-16-10(6-12)13-14-11(16)18-7-9-5-8(2)15-17-9/h5H,3-4,6-7,12H2,1-2H3
InChIKeyNDKRUAPYCWTHQU-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.74
Rot. Bonds6

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

[5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313830) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313830
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name[5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1cc(C)no1
InChIInChI=1S/C11H17N5OS/c1-3-4-16-10(6-12)13-14-11(16)18-7-9-5-8(2)15-17-9/h5H,3-4,6-7,12H2,1-2H3
InChIKeyNDKRUAPYCWTHQU-UHFFFAOYSA-N
XLogP1.74
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63313830) is [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCc1cc(C)no1.
What is the InChIKey of [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NDKRUAPYCWTHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-3-4-16-10(6-12)13-14-11(16)18-7-9-5-8(2)15-17-9/h5H,3-4,6-7,12H2,1-2H3.
What are the key properties of [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 267.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).