2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C34H37ClF3N5O2S — CID 143241857

IUPAC2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(Cl)cc2)nc1=O
InChIInChI=1S/C34H37ClF3N5O2S/c1-4-30-32(45)39-33(46-23-25-9-17-29(35)18-10-25)43(40-30)22-31(44)42(20-19-41(5-2)6-3)21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h7-18H,4-6,19-23H2,1-3H3
InChIKeyBIGBZEONXGGKCV-UHFFFAOYSA-N
MW672.22 g/mol
LogP7.20
Rot. Bonds14

About 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 143241857) has the molecular formula C34H37ClF3N5O2S and a molecular weight of 672.22 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID143241857
Molecular FormulaC34H37ClF3N5O2S
Molecular Weight672.22 g/mol
Exact Mass671.23
IUPAC Name2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(Cl)cc2)nc1=O
InChIInChI=1S/C34H37ClF3N5O2S/c1-4-30-32(45)39-33(46-23-25-9-17-29(35)18-10-25)43(40-30)22-31(44)42(20-19-41(5-2)6-3)21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h7-18H,4-6,19-23H2,1-3H3
InChIKeyBIGBZEONXGGKCV-UHFFFAOYSA-N
XLogP7.20
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.22
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
CID 143241862
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
CID 143241912
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate
CID 11411471
2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
CID 10189403
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide
CID 10211505
N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241919
N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid
CID 11650488
N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54760223
N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 159515033
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
CID 23135986

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 143241857) is 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(Cl)cc2)nc1=O.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is BIGBZEONXGGKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N5O2S/c1-4-30-32(45)39-33(46-23-25-9-17-29(35)18-10-25)43(40-30)22-31(44)42(20-19-41(5-2)6-3)21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h7-18H,4-6,19-23H2,1-3H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 672.22 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 143241857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).