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

C16H25N7O — CID 72842317

IUPAC4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C16H25N7O/c1-21-15(10-23-12-17-11-18-23)19-20-16(21)13-2-6-22(7-3-13)14-4-8-24-9-5-14/h11-14H,2-10H2,1H3
InChIKeyWVJMVEJMNGLPPF-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.81
Rot. Bonds4

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

4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 72842317) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID72842317
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C16H25N7O/c1-21-15(10-23-12-17-11-18-23)19-20-16(21)13-2-6-22(7-3-13)14-4-8-24-9-5-14/h11-14H,2-10H2,1H3
InChIKeyWVJMVEJMNGLPPF-UHFFFAOYSA-N
XLogP0.81
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 72842317) is 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is Cn1c(Cn2cncn2)nnc1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is WVJMVEJMNGLPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-21-15(10-23-12-17-11-18-23)19-20-16(21)13-2-6-22(7-3-13)14-4-8-24-9-5-14/h11-14H,2-10H2,1H3.
What are the key properties of 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 331.42 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 72842317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).