[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine

C16H15ClN4O — CID 94937736

IUPAC[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1cccc(-n2nnc(CN)c2-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN4O/c1-22-14-7-3-6-13(9-14)21-16(15(10-18)19-20-21)11-4-2-5-12(17)8-11/h2-9H,10,18H2,1H3
InChIKeyDLLGLVJNWYCECQ-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.06
Rot. Bonds4

About [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine

[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine (PubChem CID 94937736) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
PubChem CID94937736
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1cccc(-n2nnc(CN)c2-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN4O/c1-22-14-7-3-6-13(9-14)21-16(15(10-18)19-20-21)11-4-2-5-12(17)8-11/h2-9H,10,18H2,1H3
InChIKeyDLLGLVJNWYCECQ-UHFFFAOYSA-N
XLogP3.06
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82197137
[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanamine
CID 28911796
[5-(3-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769387
4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
CID 56769684
[5-(3-methoxyphenyl)-1-methyltriazol-4-yl]methanamine
CID 82207885
[1-(3-methoxyphenyl)-5-(4-methylphenyl)triazol-4-yl]methanol
CID 56769452
[5-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221151
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137
4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole
CID 56769704
4-[4-(aminomethyl)-5-(4-methoxyphenyl)triazol-1-yl]phenol
CID 82194969
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198084
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine (CID 94937736) is [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine is COc1cccc(-n2nnc(CN)c2-c2cccc(Cl)c2)c1.
What is the InChIKey of [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine?
The InChIKey is DLLGLVJNWYCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-22-14-7-3-6-13(9-14)21-16(15(10-18)19-20-21)11-4-2-5-12(17)8-11/h2-9H,10,18H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine?
[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine has a molecular weight of 314.78 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).