4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one

C16H27N7O — CID 50970080

IUPAC4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1ncnc1CN1CCC(Cc2nn(C)c(=O)n2CC)CC1
InChIInChI=1S/C16H27N7O/c1-4-22-14(19-20(3)16(22)24)10-13-6-8-21(9-7-13)11-15-17-12-18-23(15)5-2/h12-13H,4-11H2,1-3H3
InChIKeyPCLQDKYJSQYZQW-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.67
Rot. Bonds6

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

4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 50970080) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID50970080
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1ncnc1CN1CCC(Cc2nn(C)c(=O)n2CC)CC1
InChIInChI=1S/C16H27N7O/c1-4-22-14(19-20(3)16(22)24)10-13-6-8-21(9-7-13)11-15-17-12-18-23(15)5-2/h12-13H,4-11H2,1-3H3
InChIKeyPCLQDKYJSQYZQW-UHFFFAOYSA-N
XLogP0.67
TPSA73.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (CID 50970080) is 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is CCn1ncnc1CN1CCC(Cc2nn(C)c(=O)n2CC)CC1.
What is the InChIKey of 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PCLQDKYJSQYZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c1-4-22-14(19-20(3)16(22)24)10-13-6-8-21(9-7-13)11-15-17-12-18-23(15)5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 333.44 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 50970080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).