1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

C14H19ClN4O — CID 91828592

IUPAC1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCOc1ccc(Cl)cc1CN(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C14H19ClN4O/c1-4-20-13-6-5-12(15)7-11(13)8-19(3)9-14-16-10(2)17-18-14/h5-7H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKeyNPLPVTJGFOWQIZ-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.80
Rot. Bonds6

About 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 91828592) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID91828592
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCOc1ccc(Cl)cc1CN(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C14H19ClN4O/c1-4-20-13-6-5-12(15)7-11(13)8-19(3)9-14-16-10(2)17-18-14/h5-7H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKeyNPLPVTJGFOWQIZ-UHFFFAOYSA-N
XLogP2.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine (CID 91828592) is 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine is CCOc1ccc(Cl)cc1CN(C)Cc1n[nH]c(C)n1.
What is the InChIKey of 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is NPLPVTJGFOWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-4-20-13-6-5-12(15)7-11(13)8-19(3)9-14-16-10(2)17-18-14/h5-7H,4,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 294.79 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 91828592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).