1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C15H25N7O2S — CID 70725518

IUPAC1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCCCS(=O)(=O)N1CCC(c2nnc(Cn3cncn3)n2C)CC1
InChIInChI=1S/C15H25N7O2S/c1-3-4-9-25(23,24)22-7-5-13(6-8-22)15-19-18-14(20(15)2)10-21-12-16-11-17-21/h11-13H,3-10H2,1-2H3
InChIKeyBULKYZDCJMEVID-UHFFFAOYSA-N
MW367.48 g/mol
LogP0.76
Rot. Bonds7

About 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70725518) has the molecular formula C15H25N7O2S and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70725518
Molecular FormulaC15H25N7O2S
Molecular Weight367.48 g/mol
Exact Mass367.18
IUPAC Name1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCCCS(=O)(=O)N1CCC(c2nnc(Cn3cncn3)n2C)CC1
InChIInChI=1S/C15H25N7O2S/c1-3-4-9-25(23,24)22-7-5-13(6-8-22)15-19-18-14(20(15)2)10-21-12-16-11-17-21/h11-13H,3-10H2,1-2H3
InChIKeyBULKYZDCJMEVID-UHFFFAOYSA-N
XLogP0.76
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70725518) is 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CCCCS(=O)(=O)N1CCC(c2nnc(Cn3cncn3)n2C)CC1.
What is the InChIKey of 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is BULKYZDCJMEVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O2S/c1-3-4-9-25(23,24)22-7-5-13(6-8-22)15-19-18-14(20(15)2)10-21-12-16-11-17-21/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 367.48 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70725518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).