[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

C13H17ClN4O — CID 106864708

IUPAC[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-9-3-4-10(11(14)7-9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyHJNAJBYJGGXTTI-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.01
Rot. Bonds5

About [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 106864708) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID106864708
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-9-3-4-10(11(14)7-9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyHJNAJBYJGGXTTI-UHFFFAOYSA-N
XLogP2.01
TPSA65.96 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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943970
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
[4-(2-methoxyethyl)-5-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 115943942
3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole
CID 106864685
[5-(2,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593466
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 102885859
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (CID 106864708) is [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1ccc(C)cc1Cl.
What is the InChIKey of [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HJNAJBYJGGXTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9-3-4-10(11(14)7-9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3.
What are the key properties of [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 280.76 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 106864708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).