ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate

C43H42N8O2 — CID 19017743

IUPACethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nnn(C)c1C(=O)OCC
InChIInChI=1S/C43H42N8O2/c1-4-6-30-50(41-39(42(52)53-5-2)49(3)47-45-41)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)40-44-46-48-51(40)43(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29H,4-6,30-31H2,1-3H3
InChIKeyACOSKZRYMZAYCE-UHFFFAOYSA-N
MW702.86 g/mol
LogP7.96
Rot. Bonds14

About ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate

ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate (PubChem CID 19017743) has the molecular formula C43H42N8O2 and a molecular weight of 702.86 g/mol. Its IUPAC name is ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate
PubChem CID19017743
Molecular FormulaC43H42N8O2
Molecular Weight702.86 g/mol
Exact Mass702.34
IUPAC Nameethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nnn(C)c1C(=O)OCC
InChIInChI=1S/C43H42N8O2/c1-4-6-30-50(41-39(42(52)53-5-2)49(3)47-45-41)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)40-44-46-48-51(40)43(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29H,4-6,30-31H2,1-3H3
InChIKeyACOSKZRYMZAYCE-UHFFFAOYSA-N
XLogP7.96
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate (CID 19017743) is ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate is CCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nnn(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate?
The InChIKey is ACOSKZRYMZAYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N8O2/c1-4-6-30-50(41-39(42(52)53-5-2)49(3)47-45-41)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)40-44-46-48-51(40)43(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29H,4-6,30-31H2,1-3H3.
What are the key properties of ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate?
ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate has a molecular weight of 702.86 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate is sourced from PubChem (CID 19017743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).