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

C13H21N5S2 — CID 63313706

IUPAC[5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1csc(C(C)C)n1
InChIInChI=1S/C13H21N5S2/c1-4-5-18-11(6-14)16-17-13(18)20-8-10-7-19-12(15-10)9(2)3/h7,9H,4-6,8,14H2,1-3H3
InChIKeyJOHKYQZUOSZADJ-UHFFFAOYSA-N
MW311.48 g/mol
LogP3.02
Rot. Bonds7

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

[5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313706) has the molecular formula C13H21N5S2 and a molecular weight of 311.48 g/mol. Its IUPAC name is [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313706
Molecular FormulaC13H21N5S2
Molecular Weight311.48 g/mol
Exact Mass311.12
IUPAC Name[5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1csc(C(C)C)n1
InChIInChI=1S/C13H21N5S2/c1-4-5-18-11(6-14)16-17-13(18)20-8-10-7-19-12(15-10)9(2)3/h7,9H,4-6,8,14H2,1-3H3
InChIKeyJOHKYQZUOSZADJ-UHFFFAOYSA-N
XLogP3.02
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63313706) is [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCc1csc(C(C)C)n1.
What is the InChIKey of [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JOHKYQZUOSZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S2/c1-4-5-18-11(6-14)16-17-13(18)20-8-10-7-19-12(15-10)9(2)3/h7,9H,4-6,8,14H2,1-3H3.
What are the key properties of [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 311.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).