N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C12H20N6 — CID 106281876

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(C)c1nn(C)cc1CNC(C)c1ncn[nH]1
InChIInChI=1S/C12H20N6/c1-8(2)11-10(6-18(4)17-11)5-13-9(3)12-14-7-15-16-12/h6-9,13H,5H2,1-4H3,(H,14,15,16)
InChIKeyYCUUAWJKMYGPQK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.51
Rot. Bonds5

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 106281876) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID106281876
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(C)c1nn(C)cc1CNC(C)c1ncn[nH]1
InChIInChI=1S/C12H20N6/c1-8(2)11-10(6-18(4)17-11)5-13-9(3)12-14-7-15-16-12/h6-9,13H,5H2,1-4H3,(H,14,15,16)
InChIKeyYCUUAWJKMYGPQK-UHFFFAOYSA-N
XLogP1.51
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282301
1-(1H-1,2,4-triazol-5-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 106281612
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
(1R)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399161
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine
CID 106224886
N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952879
1-(1,3-dimethylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 65196877
(1R)-1-(3-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81363130
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 114167887

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 106281876) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is CC(C)c1nn(C)cc1CNC(C)c1ncn[nH]1.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is YCUUAWJKMYGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-8(2)11-10(6-18(4)17-11)5-13-9(3)12-14-7-15-16-12/h6-9,13H,5H2,1-4H3,(H,14,15,16).
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 248.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 106281876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).