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

C16H24N6O2S — CID 91911872

IUPAC3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCCC(Cc3nncn3CC3CC3)C2)c1
InChIInChI=1S/C16H24N6O2S/c1-20-10-16(17-11-20)25(23,24)22-6-2-3-14(9-22)7-15-19-18-12-21(15)8-13-4-5-13/h10-14H,2-9H2,1H3
InChIKeyVAUNFPPNEBVXKX-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.07
Rot. Bonds6

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

3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine (PubChem CID 91911872) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
PubChem CID91911872
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCCC(Cc3nncn3CC3CC3)C2)c1
InChIInChI=1S/C16H24N6O2S/c1-20-10-16(17-11-20)25(23,24)22-6-2-3-14(9-22)7-15-19-18-12-21(15)8-13-4-5-13/h10-14H,2-9H2,1H3
InChIKeyVAUNFPPNEBVXKX-UHFFFAOYSA-N
XLogP1.07
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.07
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-methylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine (CID 91911872) is 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine is Cn1cnc(S(=O)(=O)N2CCCC(Cc3nncn3CC3CC3)C2)c1.
What is the InChIKey of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is VAUNFPPNEBVXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-20-10-16(17-11-20)25(23,24)22-6-2-3-14(9-22)7-15-19-18-12-21(15)8-13-4-5-13/h10-14H,2-9H2,1H3.
What are the key properties of 3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 364.48 g/mol, XLogP of 1.07, 6 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-methylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 91911872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).