N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C13H18ClN5 — CID 114688667

IUPACN-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(Cl)cn1
InChIInChI=1S/C13H18ClN5/c1-3-7-19-12(9-17-18-19)13(15-4-2)11-6-5-10(14)8-16-11/h5-6,8-9,13,15H,3-4,7H2,1-2H3
InChIKeyROFUMMWNEIKSSR-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.44
Rot. Bonds6

About N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 114688667) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID114688667
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC NameN-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(Cl)cn1
InChIInChI=1S/C13H18ClN5/c1-3-7-19-12(9-17-18-19)13(15-4-2)11-6-5-10(14)8-16-11/h5-6,8-9,13,15H,3-4,7H2,1-2H3
InChIKeyROFUMMWNEIKSSR-UHFFFAOYSA-N
XLogP2.44
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038903
N-[(3-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 103444424
N-[(6-methyl-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687716
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
N-[(3-propyltriazol-4-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923832
N-[(2-fluoro-4-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038772
N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
N-[(5-bromofuran-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038850
N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687820
N-[(2-ethyl-5-methylpyrazol-3-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182281
[(6-chloro-3-pyridinyl)-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105253024

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 114688667) is N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1ccc(Cl)cn1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is ROFUMMWNEIKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-3-7-19-12(9-17-18-19)13(15-4-2)11-6-5-10(14)8-16-11/h5-6,8-9,13,15H,3-4,7H2,1-2H3.
What are the key properties of N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 279.77 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114688667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).