Skip to content

7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H34BrN5O4S — CID 135662088

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2cccc(Br)c2)c(OCC)c1
InChIInChI=1S/C32H34BrN5O4S/c1-5-40-25-14-9-8-13-24(25)35-30(39)28-20(4)34-31-36-32(43-7-3)37-38(31)29(28)22-15-16-26(27(18-22)41-6-2)42-19-21-11-10-12-23(33)17-21/h8-18,29H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37)
InChIKeyFEVYVMXCMAXWNT-UHFFFAOYSA-N
MW664.63 g/mol
LogP7.46
Rot. Bonds12

About 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662088) has the molecular formula C32H34BrN5O4S and a molecular weight of 664.63 g/mol. Its IUPAC name is 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135662088
Molecular FormulaC32H34BrN5O4S
Molecular Weight664.63 g/mol
Exact Mass663.15
IUPAC Name7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2cccc(Br)c2)c(OCC)c1
InChIInChI=1S/C32H34BrN5O4S/c1-5-40-25-14-9-8-13-24(25)35-30(39)28-20(4)34-31-36-32(43-7-3)37-38(31)29(28)22-15-16-26(27(18-22)41-6-2)42-19-21-11-10-12-23(33)17-21/h8-18,29H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37)
InChIKeyFEVYVMXCMAXWNT-UHFFFAOYSA-N
XLogP7.46
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide 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 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662088) is 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2cccc(Br)c2)c(OCC)c1.
What is the InChIKey of 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FEVYVMXCMAXWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O4S/c1-5-40-25-14-9-8-13-24(25)35-30(39)28-20(4)34-31-36-32(43-7-3)37-38(31)29(28)22-15-16-26(27(18-22)41-6-2)42-19-21-11-10-12-23(33)17-21/h8-18,29H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37).
What are the key properties of 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 664.63 g/mol, XLogP of 7.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.