N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C11H18N6 — CID 80688741

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCc1nnc(CNCCc2cnn(C)c2)n1C
InChIInChI=1S/C11H18N6/c1-9-14-15-11(17(9)3)7-12-5-4-10-6-13-16(2)8-10/h6,8,12H,4-5,7H2,1-3H3
InChIKeyBBWVVARHTVYMTO-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.19
Rot. Bonds5

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 80688741) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID80688741
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCc1nnc(CNCCc2cnn(C)c2)n1C
InChIInChI=1S/C11H18N6/c1-9-14-15-11(17(9)3)7-12-5-4-10-6-13-16(2)8-10/h6,8,12H,4-5,7H2,1-3H3
InChIKeyBBWVVARHTVYMTO-UHFFFAOYSA-N
XLogP0.19
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80689704
N'-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethylamino]ethanimidamide
CID 80683125
2-(1-methylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 112730158
N,N,1-trimethyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]imidazol-2-amine
CID 80682636
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylethanamine
CID 63966644
4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 106133809

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 80688741) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cc1nnc(CNCCc2cnn(C)c2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is BBWVVARHTVYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-9-14-15-11(17(9)3)7-12-5-4-10-6-13-16(2)8-10/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 234.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 80688741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).