1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine

C33H36N10 — CID 175127031

IUPAC1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
SMILESCC(c1cn(Cc2ccccc2)nn1)N(C(C)c1cn(Cc2ccccc2)nn1)C(C)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C33H36N10/c1-25(31-22-40(37-34-31)19-28-13-7-4-8-14-28)43(26(2)32-23-41(38-35-32)20-29-15-9-5-10-16-29)27(3)33-24-42(39-36-33)21-30-17-11-6-12-18-30/h4-18,22-27H,19-21H2,1-3H3
InChIKeyZBGWOQJFXJZEGV-UHFFFAOYSA-N
MW572.72 g/mol
LogP5.49
Rot. Bonds12

About 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine

1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine (PubChem CID 175127031) has the molecular formula C33H36N10 and a molecular weight of 572.72 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
PubChem CID175127031
Molecular FormulaC33H36N10
Molecular Weight572.72 g/mol
Exact Mass572.31
IUPAC Name1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
SMILESCC(c1cn(Cc2ccccc2)nn1)N(C(C)c1cn(Cc2ccccc2)nn1)C(C)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C33H36N10/c1-25(31-22-40(37-34-31)19-28-13-7-4-8-14-28)43(26(2)32-23-41(38-35-32)20-29-15-9-5-10-16-29)27(3)33-24-42(39-36-33)21-30-17-11-6-12-18-30/h4-18,22-27H,19-21H2,1-3H3
InChIKeyZBGWOQJFXJZEGV-UHFFFAOYSA-N
XLogP5.49
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-[1-(4-fluoro-3-methylphenyl)propan-2-yl]triazole
CID 112718488
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
CID 81449718
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
1-benzyl-4-fluorotriazole
CID 102109152
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine (CID 175127031) is 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine is CC(c1cn(Cc2ccccc2)nn1)N(C(C)c1cn(Cc2ccccc2)nn1)C(C)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine?
The InChIKey is ZBGWOQJFXJZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10/c1-25(31-22-40(37-34-31)19-28-13-7-4-8-14-28)43(26(2)32-23-41(38-35-32)20-29-15-9-5-10-16-29)27(3)33-24-42(39-36-33)21-30-17-11-6-12-18-30/h4-18,22-27H,19-21H2,1-3H3.
What are the key properties of 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine?
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine has a molecular weight of 572.72 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 175127031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).