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

C11H16N4O — CID 43535659

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESCc1nnc(CNC(C)c2ccco2)n1C
InChIInChI=1S/C11H16N4O/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h4-6,8,12H,7H2,1-3H3
InChIKeyPKHCKBMOANLMRS-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.57
Rot. Bonds4

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 43535659) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID43535659
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESCc1nnc(CNC(C)c2ccco2)n1C
InChIInChI=1S/C11H16N4O/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h4-6,8,12H,7H2,1-3H3
InChIKeyPKHCKBMOANLMRS-UHFFFAOYSA-N
XLogP1.57
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81409230
1-(furan-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 113428922
(1S)-1-(furan-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 107914769
1-(furan-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 103605606
(1R)-1-(furan-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 107914770
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 43524835
(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81399912
1-(furan-2-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682172
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 79579138
(1R)-1-(furan-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82867029
(1R)-1-(furan-2-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860866

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine (CID 43535659) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine is Cc1nnc(CNC(C)c2ccco2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is PKHCKBMOANLMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h4-6,8,12H,7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 220.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 43535659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).