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

C13H17N5S — CID 102792742

IUPAC1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESc1ccc(SCc2nc(N3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C13H17N5S/c1-2-4-11(5-3-1)19-10-12-15-13(17-16-12)18-8-6-14-7-9-18/h1-5,14H,6-10H2,(H,15,16,17)
InChIKeyNFFWGDUGEGWEFD-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.51
Rot. Bonds4

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

1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102792742) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102792742
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESc1ccc(SCc2nc(N3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C13H17N5S/c1-2-4-11(5-3-1)19-10-12-15-13(17-16-12)18-8-6-14-7-9-18/h1-5,14H,6-10H2,(H,15,16,17)
InChIKeyNFFWGDUGEGWEFD-UHFFFAOYSA-N
XLogP1.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796958
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792860
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
CID 79217465
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792811
1-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792807
1-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792806
1-[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792902
3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 65143834
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424
(3R)-3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797735
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797858

Frequently Asked Questions

What is the IUPAC name of 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102792742) is 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine is c1ccc(SCc2nc(N3CCNCC3)n[nH]2)cc1.
What is the InChIKey of 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is NFFWGDUGEGWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-2-4-11(5-3-1)19-10-12-15-13(17-16-12)18-8-6-14-7-9-18/h1-5,14H,6-10H2,(H,15,16,17).
What are the key properties of 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 275.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102792742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).