3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

C11H17N5S2 — CID 47079858

IUPAC3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)CCc1nc(CSc2n[nH]c(N)n2)cs1
InChIInChI=1S/C11H17N5S2/c1-7(2)3-4-9-13-8(5-17-9)6-18-11-14-10(12)15-16-11/h5,7H,3-4,6H2,1-2H3,(H3,12,14,15,16)
InChIKeyMILDQPFRFBXHLF-UHFFFAOYSA-N
MW283.43 g/mol
LogP2.72
Rot. Bonds6

About 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 47079858) has the molecular formula C11H17N5S2 and a molecular weight of 283.43 g/mol. Its IUPAC name is 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID47079858
Molecular FormulaC11H17N5S2
Molecular Weight283.43 g/mol
Exact Mass283.09
IUPAC Name3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)CCc1nc(CSc2n[nH]c(N)n2)cs1
InChIInChI=1S/C11H17N5S2/c1-7(2)3-4-9-13-8(5-17-9)6-18-11-14-10(12)15-16-11/h5,7H,3-4,6H2,1-2H3,(H3,12,14,15,16)
InChIKeyMILDQPFRFBXHLF-UHFFFAOYSA-N
XLogP2.72
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 47079858) is 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is CC(C)CCc1nc(CSc2n[nH]c(N)n2)cs1.
What is the InChIKey of 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is MILDQPFRFBXHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2/c1-7(2)3-4-9-13-8(5-17-9)6-18-11-14-10(12)15-16-11/h5,7H,3-4,6H2,1-2H3,(H3,12,14,15,16).
What are the key properties of 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 283.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 47079858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).