tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate

C19H18ClN5O3 — CID 156775626

IUPACtert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(-c1nnc3ccnc(Cl)n13)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C19H18ClN5O3/c1-19(2,3)28-18(26)24-10-13(12-9-11(27-4)5-6-14(12)24)16-23-22-15-7-8-21-17(20)25(15)16/h5-10H,1-4H3
InChIKeyKCSISZVMDNUYRR-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate

tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate (PubChem CID 156775626) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate
PubChem CID156775626
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Nametert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(-c1nnc3ccnc(Cl)n13)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C19H18ClN5O3/c1-19(2,3)28-18(26)24-10-13(12-9-11(27-4)5-6-14(12)24)16-23-22-15-7-8-21-17(20)25(15)16/h5-10H,1-4H3
InChIKeyKCSISZVMDNUYRR-UHFFFAOYSA-N
XLogP4.19
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-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 tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate (CID 156775626) is tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate is COc1ccc2c(c1)c(-c1nnc3ccnc(Cl)n13)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate?
The InChIKey is KCSISZVMDNUYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-19(2,3)28-18(26)24-10-13(12-9-11(27-4)5-6-14(12)24)16-23-22-15-7-8-21-17(20)25(15)16/h5-10H,1-4H3.
What are the key properties of tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate?
tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate has a molecular weight of 399.84 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 156775626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).