1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine

C13H17ClN4O — CID 112608591

IUPAC1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1OCc1nnc(C)n1C
InChIInChI=1S/C13H17ClN4O/c1-9-16-17-12(18(9)3)8-19-13-10(7-15-2)5-4-6-11(13)14/h4-6,15H,7-8H2,1-3H3
InChIKeyCJZHOEDBUMEGPI-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.08
Rot. Bonds5

About 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine

1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 112608591) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID112608591
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1OCc1nnc(C)n1C
InChIInChI=1S/C13H17ClN4O/c1-9-16-17-12(18(9)3)8-19-13-10(7-15-2)5-4-6-11(13)14/h4-6,15H,7-8H2,1-3H3
InChIKeyCJZHOEDBUMEGPI-UHFFFAOYSA-N
XLogP2.08
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-chloro-2-[(1-methylimidazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608705
1-[3-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 43524998
1-[3-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608649
1-[3-chloro-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608626
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954092
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 43525011
1-[3-chloro-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608679
1-[3-chloro-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 114345835
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]ethanamine
CID 112614892
1-[3-chloro-2-(thiophen-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608676

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine (CID 112608591) is 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cccc(Cl)c1OCc1nnc(C)n1C.
What is the InChIKey of 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is CJZHOEDBUMEGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9-16-17-12(18(9)3)8-19-13-10(7-15-2)5-4-6-11(13)14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 280.76 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 112608591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).