[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine

C11H13ClN4O — CID 82481637

IUPAC[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(COc2ccccc2Cl)nc1CN
InChIInChI=1S/C11H13ClN4O/c1-16-11(6-13)14-10(15-16)7-17-9-5-3-2-4-8(9)12/h2-5H,6-7,13H2,1H3
InChIKeyJBQUXFSDPSCNLC-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.51
Rot. Bonds4

About [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine

[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 82481637) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID82481637
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(COc2ccccc2Cl)nc1CN
InChIInChI=1S/C11H13ClN4O/c1-16-11(6-13)14-10(15-16)7-17-9-5-3-2-4-8(9)12/h2-5H,6-7,13H2,1H3
InChIKeyJBQUXFSDPSCNLC-UHFFFAOYSA-N
XLogP1.51
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667157
[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82475269
[5-[(2-chlorophenoxy)methyl]-1-methyltriazol-4-yl]methanamine
CID 82207921
4-[(2-chlorophenoxy)methyl]-1-methylimidazole
CID 117191456
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
4,6-dichloro-2-[(2-chlorophenoxy)methyl]pyrimidine
CID 82169647
[2-[(2-chlorophenoxy)methyl]-1-methylindol-6-yl]methanamine
CID 117179967
4-[(2-chlorophenoxy)methyl]-1-methyltriazole
CID 103866170
2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline
CID 82479548
6-[(2-chlorophenoxy)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221099
2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
1-[2-[5-[(2-chlorophenoxy)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 72867955

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine (CID 82481637) is [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine is Cn1nc(COc2ccccc2Cl)nc1CN.
What is the InChIKey of [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JBQUXFSDPSCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-16-11(6-13)14-10(15-16)7-17-9-5-3-2-4-8(9)12/h2-5H,6-7,13H2,1H3.
What are the key properties of [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.71 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82481637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).