1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine

C13H21N7 — CID 77097794

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCCn1ncnc1CN1CCC(c2n[nH]c(C)n2)CC1
InChIInChI=1S/C13H21N7/c1-3-20-12(14-9-15-20)8-19-6-4-11(5-7-19)13-16-10(2)17-18-13/h9,11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyYGMPERRMFRGEJU-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.10
Rot. Bonds4

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

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (PubChem CID 77097794) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
PubChem CID77097794
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCCn1ncnc1CN1CCC(c2n[nH]c(C)n2)CC1
InChIInChI=1S/C13H21N7/c1-3-20-12(14-9-15-20)8-19-6-4-11(5-7-19)13-16-10(2)17-18-13/h9,11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyYGMPERRMFRGEJU-UHFFFAOYSA-N
XLogP1.10
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (CID 77097794) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is CCn1ncnc1CN1CCC(c2n[nH]c(C)n2)CC1.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The InChIKey is YGMPERRMFRGEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-3-20-12(14-9-15-20)8-19-6-4-11(5-7-19)13-16-10(2)17-18-13/h9,11H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine has a molecular weight of 275.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 77097794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).