1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine

C11H19N5S — CID 102792694

IUPAC1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCC1(c2nc(N3CCNCC3)n[nH]2)CCCS1
InChIInChI=1S/C11H19N5S/c1-11(3-2-8-17-11)9-13-10(15-14-9)16-6-4-12-5-7-16/h12H,2-8H2,1H3,(H,13,14,15)
InChIKeyJHSIIUOWEFCBIP-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.96
Rot. Bonds2

About 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine

1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102792694) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102792694
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCC1(c2nc(N3CCNCC3)n[nH]2)CCCS1
InChIInChI=1S/C11H19N5S/c1-11(3-2-8-17-11)9-13-10(15-14-9)16-6-4-12-5-7-16/h12H,2-8H2,1H3,(H,13,14,15)
InChIKeyJHSIIUOWEFCBIP-UHFFFAOYSA-N
XLogP0.96
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50979735
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]piperidine
CID 61678451
3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66445655
1-[5-(Thiolan-2-yl)-1h-1,2,4-triazol-3-yl]ethan-1-amine
CID 80638113
1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 80638279
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722278
3-(2-Methylthiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 81450389
8-Methyl-3-(2-methylthiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 81450390
3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine
CID 82908189
3-(5-Ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine
CID 82909126
3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine
CID 82909303
3-(5-propyl-1H-1,2,4-triazol-3-yl)thiomorpholine
CID 82909387

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102792694) is 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine is CC1(c2nc(N3CCNCC3)n[nH]2)CCCS1.
What is the InChIKey of 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is JHSIIUOWEFCBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-11(3-2-8-17-11)9-13-10(15-14-9)16-6-4-12-5-7-16/h12H,2-8H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine?
1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 253.37 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102792694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).