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

C12H17N5 — CID 43524835

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
SMILESCc1nnc(CNC(C)c2cccnc2)n1C
InChIInChI=1S/C12H17N5/c1-9(11-5-4-6-13-7-11)14-8-12-16-15-10(2)17(12)3/h4-7,9,14H,8H2,1-3H3
InChIKeyLORUMLJRMAMBSG-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.37
Rot. Bonds4

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 43524835) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
PubChem CID43524835
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
SMILESCc1nnc(CNC(C)c2cccnc2)n1C
InChIInChI=1S/C12H17N5/c1-9(11-5-4-6-13-7-11)14-8-12-16-15-10(2)17(12)3/h4-7,9,14H,8H2,1-3H3
InChIKeyLORUMLJRMAMBSG-UHFFFAOYSA-N
XLogP1.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81409230
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
CID 43535659
(1S)-N-[(2-methylpyrazol-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 79479907
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 103917075
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81383502
1,5-dimethyl-4-[(1-pyridin-3-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572961
N-(pyrazin-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62762497
N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 86787300
(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28654981
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine (CID 43524835) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine is Cc1nnc(CNC(C)c2cccnc2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is LORUMLJRMAMBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-9(11-5-4-6-13-7-11)14-8-12-16-15-10(2)17(12)3/h4-7,9,14H,8H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.37, 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-pyridin-3-ylethanamine is sourced from PubChem (CID 43524835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).