3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine

C17H26N6O2S — CID 91924101

IUPAC3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine
SMILESCCn1cc(S(=O)(=O)N2CCCC(Cc3nncn3CC3CC3)C2)cn1
InChIInChI=1S/C17H26N6O2S/c1-2-22-12-16(9-19-22)26(24,25)23-7-3-4-15(11-23)8-17-20-18-13-21(17)10-14-5-6-14/h9,12-15H,2-8,10-11H2,1H3
InChIKeyODYNJNXHWFQZGM-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.55
Rot. Bonds7

About 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine

3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 91924101) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID91924101
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine
SMILESCCn1cc(S(=O)(=O)N2CCCC(Cc3nncn3CC3CC3)C2)cn1
InChIInChI=1S/C17H26N6O2S/c1-2-22-12-16(9-19-22)26(24,25)23-7-3-4-15(11-23)8-17-20-18-13-21(17)10-14-5-6-14/h9,12-15H,2-8,10-11H2,1H3
InChIKeyODYNJNXHWFQZGM-UHFFFAOYSA-N
XLogP1.55
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine (CID 91924101) is 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine is CCn1cc(S(=O)(=O)N2CCCC(Cc3nncn3CC3CC3)C2)cn1.
What is the InChIKey of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is ODYNJNXHWFQZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-2-22-12-16(9-19-22)26(24,25)23-7-3-4-15(11-23)8-17-20-18-13-21(17)10-14-5-6-14/h9,12-15H,2-8,10-11H2,1H3.
What are the key properties of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine?
3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 378.50 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 91924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).