[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine

C17H26N4O — CID 82208122

IUPAC[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
SMILESCCCCCCCn1nnc(CN)c1-c1ccccc1OC
InChIInChI=1S/C17H26N4O/c1-3-4-5-6-9-12-21-17(15(13-18)19-20-21)14-10-7-8-11-16(14)22-2/h7-8,10-11H,3-6,9,12-13,18H2,1-2H3
InChIKeyVSASTMZEOZWIDG-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.38
Rot. Bonds9

About [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine

[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine (PubChem CID 82208122) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
PubChem CID82208122
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
SMILESCCCCCCCn1nnc(CN)c1-c1ccccc1OC
InChIInChI=1S/C17H26N4O/c1-3-4-5-6-9-12-21-17(15(13-18)19-20-21)14-10-7-8-11-16(14)22-2/h7-8,10-11H,3-6,9,12-13,18H2,1-2H3
InChIKeyVSASTMZEOZWIDG-UHFFFAOYSA-N
XLogP3.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
CID 82205505
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
[5-(3,5-dimethoxyphenyl)-1-pentyltriazol-4-yl]methanamine
CID 82205848
[1-ethyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82207271
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745
[5-(3,4-dimethoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205143
[1-(4-chlorophenyl)-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 94940134
[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 94944035
[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
CID 94943947

Frequently Asked Questions

What is the IUPAC name of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine (CID 82208122) is [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine is CCCCCCCn1nnc(CN)c1-c1ccccc1OC.
What is the InChIKey of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine?
The InChIKey is VSASTMZEOZWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-4-5-6-9-12-21-17(15(13-18)19-20-21)14-10-7-8-11-16(14)22-2/h7-8,10-11H,3-6,9,12-13,18H2,1-2H3.
What are the key properties of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine?
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine has a molecular weight of 302.42 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82208122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).