2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol

C14H20N4O4 — CID 94945382

IUPAC2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol
SMILESCOc1cc(-c2c(CN)nnn2CCO)cc(OC)c1OC
InChIInChI=1S/C14H20N4O4/c1-20-11-6-9(7-12(21-2)14(11)22-3)13-10(8-15)16-17-18(13)4-5-19/h6-7,19H,4-5,8,15H2,1-3H3
InChIKeyYHHZXISTYRAXJR-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.42
Rot. Bonds7

About 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol

2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol (PubChem CID 94945382) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol
PubChem CID94945382
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol
SMILESCOc1cc(-c2c(CN)nnn2CCO)cc(OC)c1OC
InChIInChI=1S/C14H20N4O4/c1-20-11-6-9(7-12(21-2)14(11)22-3)13-10(8-15)16-17-18(13)4-5-19/h6-7,19H,4-5,8,15H2,1-3H3
InChIKeyYHHZXISTYRAXJR-UHFFFAOYSA-N
XLogP0.42
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
[5-(3,4-dimethoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205143
2-[4-(aminomethyl)-5-(3-chlorophenyl)triazol-1-yl]ethanol
CID 82210126
[5-(3,5-dimethoxyphenyl)-1-pentyltriazol-4-yl]methanamine
CID 82205848
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]ethanamine
CID 83558388
[5-(3,4-dimethoxyphenyl)-1-propan-2-yltriazol-4-yl]methanamine
CID 82207058
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122
2-[1-(2-hydroxyethyl)-5-phenyltriazol-4-yl]acetic acid
CID 82210158
[5-(3-methoxyphenyl)-1-methyltriazol-4-yl]methanamine
CID 82207885
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
CID 82210147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol?
The IUPAC name of 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol (CID 94945382) is 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol is COc1cc(-c2c(CN)nnn2CCO)cc(OC)c1OC.
What is the InChIKey of 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol?
The InChIKey is YHHZXISTYRAXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-20-11-6-9(7-12(21-2)14(11)22-3)13-10(8-15)16-17-18(13)4-5-19/h6-7,19H,4-5,8,15H2,1-3H3.
What are the key properties of 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol?
2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol has a molecular weight of 308.34 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-5-(3,4,5-trimethoxyphenyl)triazol-1-yl]ethanol is sourced from PubChem (CID 94945382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).