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

C18H31N7 — CID 70712075

IUPAC1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCn1cc(CN2CCC(c3nnc(CN(C)C)n3CC)CC2)cn1
InChIInChI=1S/C18H31N7/c1-5-24-13-15(11-19-24)12-23-9-7-16(8-10-23)18-21-20-17(14-22(3)4)25(18)6-2/h11,13,16H,5-10,12,14H2,1-4H3
InChIKeyREBNNVQTTAICHF-UHFFFAOYSA-N
MW345.50 g/mol
LogP1.96
Rot. Bonds7

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

1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 70712075) has the molecular formula C18H31N7 and a molecular weight of 345.50 g/mol. Its IUPAC name is 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID70712075
Molecular FormulaC18H31N7
Molecular Weight345.50 g/mol
Exact Mass345.26
IUPAC Name1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCn1cc(CN2CCC(c3nnc(CN(C)C)n3CC)CC2)cn1
InChIInChI=1S/C18H31N7/c1-5-24-13-15(11-19-24)12-23-9-7-16(8-10-23)18-21-20-17(14-22(3)4)25(18)6-2/h11,13,16H,5-10,12,14H2,1-4H3
InChIKeyREBNNVQTTAICHF-UHFFFAOYSA-N
XLogP1.96
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 70712075) is 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is CCn1cc(CN2CCC(c3nnc(CN(C)C)n3CC)CC2)cn1.
What is the InChIKey of 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is REBNNVQTTAICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7/c1-5-24-13-15(11-19-24)12-23-9-7-16(8-10-23)18-21-20-17(14-22(3)4)25(18)6-2/h11,13,16H,5-10,12,14H2,1-4H3.
What are the key properties of 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 345.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70712075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).