N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22ClFN4OS — CID 41423044

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H22ClFN4OS/c1-4-11-28-21(16-8-5-7-15(2)12-16)25-26-22(28)30-14-20(29)27(3)13-17-18(23)9-6-10-19(17)24/h4-10,12H,1,11,13-14H2,2-3H3
InChIKeyBVMZZGZGETZUNW-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.98
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41423044) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41423044
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H22ClFN4OS/c1-4-11-28-21(16-8-5-7-15(2)12-16)25-26-22(28)30-14-20(29)27(3)13-17-18(23)9-6-10-19(17)24/h4-10,12H,1,11,13-14H2,2-3H3
InChIKeyBVMZZGZGETZUNW-UHFFFAOYSA-N
XLogP4.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8846778
N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842655
N-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730116
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653
N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730109
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 30475761
1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1264554
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7725629
N-(ethylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519334

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41423044) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nnc1-c1cccc(C)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BVMZZGZGETZUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-4-11-28-21(16-8-5-7-15(2)12-16)25-26-22(28)30-14-20(29)27(3)13-17-18(23)9-6-10-19(17)24/h4-10,12H,1,11,13-14H2,2-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.96 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41423044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).