N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide

C25H21ClN4O2S — CID 23804204

IUPACN-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN4O2S/c1-32-21-13-12-19(26)16-20(21)27-22(31)14-15-33-25-28-23(17-8-4-2-5-9-17)24(29-30-25)18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,27,31)
InChIKeyIRNQPLNPFZELFB-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.99
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 23804204) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID23804204
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN4O2S/c1-32-21-13-12-19(26)16-20(21)27-22(31)14-15-33-25-28-23(17-8-4-2-5-9-17)24(29-30-25)18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,27,31)
InChIKeyIRNQPLNPFZELFB-UHFFFAOYSA-N
XLogP5.99
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-(5-chloro-2-methoxyphenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304966
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416597
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 23775143
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 23745984
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23832958
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403338
N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
CID 23861396

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 23804204) is N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is IRNQPLNPFZELFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c1-32-21-13-12-19(26)16-20(21)27-22(31)14-15-33-25-28-23(17-8-4-2-5-9-17)24(29-30-25)18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,27,31).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 476.99 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 23804204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).