3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C26H25ClN4O3S — CID 11420822

IUPAC3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(-n2c(CCC(=O)NCc3ccccc3OC)nnc2Sc2cccc(Cl)c2)c1
InChIInChI=1S/C26H25ClN4O3S/c1-33-21-10-6-9-20(16-21)31-24(29-30-26(31)35-22-11-5-8-19(27)15-22)13-14-25(32)28-17-18-7-3-4-12-23(18)34-2/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,32)
InChIKeyZJSZDUMYTLTQRT-UHFFFAOYSA-N
MW509.03 g/mol
LogP5.34
Rot. Bonds10

About 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 11420822) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID11420822
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(-n2c(CCC(=O)NCc3ccccc3OC)nnc2Sc2cccc(Cl)c2)c1
InChIInChI=1S/C26H25ClN4O3S/c1-33-21-10-6-9-20(16-21)31-24(29-30-26(31)35-22-11-5-8-19(27)15-22)13-14-25(32)28-17-18-7-3-4-12-23(18)34-2/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,32)
InChIKeyZJSZDUMYTLTQRT-UHFFFAOYSA-N
XLogP5.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047333
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 110410161
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
N-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyphenyl)propanamide
CID 2641033
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27133567
5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 67560272
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629966
3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 67560588

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 11420822) is 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1cccc(-n2c(CCC(=O)NCc3ccccc3OC)nnc2Sc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is ZJSZDUMYTLTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-33-21-10-6-9-20(16-21)31-24(29-30-26(31)35-22-11-5-8-19(27)15-22)13-14-25(32)28-17-18-7-3-4-12-23(18)34-2/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,32).
What are the key properties of 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 509.03 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 11420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).