1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine

C12H19N7O2S — CID 131907176

IUPAC1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
SMILESCCn1cc(S(=O)(=O)N2CCN(Cc3ncn[nH]3)CC2)cn1
InChIInChI=1S/C12H19N7O2S/c1-2-18-8-11(7-15-18)22(20,21)19-5-3-17(4-6-19)9-12-13-10-14-16-12/h7-8,10H,2-6,9H2,1H3,(H,13,14,16)
InChIKeyDLMGCPSKSQNHFI-UHFFFAOYSA-N
MW325.40 g/mol
LogP-0.47
Rot. Bonds5

About 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine

1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine (PubChem CID 131907176) has the molecular formula C12H19N7O2S and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
PubChem CID131907176
Molecular FormulaC12H19N7O2S
Molecular Weight325.40 g/mol
Exact Mass325.13
IUPAC Name1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
SMILESCCn1cc(S(=O)(=O)N2CCN(Cc3ncn[nH]3)CC2)cn1
InChIInChI=1S/C12H19N7O2S/c1-2-18-8-11(7-15-18)22(20,21)19-5-3-17(4-6-19)9-12-13-10-14-16-12/h7-8,10H,2-6,9H2,1H3,(H,13,14,16)
InChIKeyDLMGCPSKSQNHFI-UHFFFAOYSA-N
XLogP-0.47
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine (CID 131907176) is 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine is CCn1cc(S(=O)(=O)N2CCN(Cc3ncn[nH]3)CC2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
The InChIKey is DLMGCPSKSQNHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2S/c1-2-18-8-11(7-15-18)22(20,21)19-5-3-17(4-6-19)9-12-13-10-14-16-12/h7-8,10H,2-6,9H2,1H3,(H,13,14,16).
What are the key properties of 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine?
1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine has a molecular weight of 325.40 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine is sourced from PubChem (CID 131907176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).