N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C25H24ClFN4O2S — CID 112810863

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCc1ccccc1-c1nnc(SC(C)C(=O)N(C)Cc2c(F)cccc2Cl)n1Cc1ccco1
InChIInChI=1S/C25H24ClFN4O2S/c1-16-8-4-5-10-19(16)23-28-29-25(31(23)14-18-9-7-13-33-18)34-17(2)24(32)30(3)15-20-21(26)11-6-12-22(20)27/h4-13,17H,14-15H2,1-3H3
InChIKeyTZTVHROPMSYWMZ-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.83
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 112810863) has the molecular formula C25H24ClFN4O2S and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID112810863
Molecular FormulaC25H24ClFN4O2S
Molecular Weight499.01 g/mol
Exact Mass498.13
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCc1ccccc1-c1nnc(SC(C)C(=O)N(C)Cc2c(F)cccc2Cl)n1Cc1ccco1
InChIInChI=1S/C25H24ClFN4O2S/c1-16-8-4-5-10-19(16)23-28-29-25(31(23)14-18-9-7-13-33-18)34-17(2)24(32)30(3)15-20-21(26)11-6-12-22(20)27/h4-13,17H,14-15H2,1-3H3
InChIKeyTZTVHROPMSYWMZ-UHFFFAOYSA-N
XLogP5.83
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 78797530
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78797532
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 51300412
N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42141395
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78793177
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 3965463
N-(4-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3822876
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
CID 36695188
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 112810863) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is Cc1ccccc1-c1nnc(SC(C)C(=O)N(C)Cc2c(F)cccc2Cl)n1Cc1ccco1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is TZTVHROPMSYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2S/c1-16-8-4-5-10-19(16)23-28-29-25(31(23)14-18-9-7-13-33-18)34-17(2)24(32)30(3)15-20-21(26)11-6-12-22(20)27/h4-13,17H,14-15H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 499.01 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 112810863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).