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

C17H16ClFN4O2S — CID 51300412

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1nncn1Cc1ccco1
InChIInChI=1S/C17H16ClFN4O2S/c1-22(9-13-14(18)5-2-6-15(13)19)16(24)10-26-17-21-20-11-23(17)8-12-4-3-7-25-12/h2-7,11H,8-10H2,1H3
InChIKeyUCPKSHWEQGHBBC-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.46
Rot. Bonds7

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

N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 51300412) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID51300412
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1nncn1Cc1ccco1
InChIInChI=1S/C17H16ClFN4O2S/c1-22(9-13-14(18)5-2-6-15(13)19)16(24)10-26-17-21-20-11-23(17)8-12-4-3-7-25-12/h2-7,11H,8-10H2,1H3
InChIKeyUCPKSHWEQGHBBC-UHFFFAOYSA-N
XLogP3.46
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42141395
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 17435078
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
CID 36695188
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
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
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
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132764
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 17414568
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30475769
N-(2,6-diethylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46407045
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 33234150
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 51300412) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)CSc1nncn1Cc1ccco1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is UCPKSHWEQGHBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c1-22(9-13-14(18)5-2-6-15(13)19)16(24)10-26-17-21-20-11-23(17)8-12-4-3-7-25-12/h2-7,11H,8-10H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 394.86 g/mol, XLogP of 3.46, 7 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)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 51300412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).