2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide

C18H19ClN4O3S — CID 42988421

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccco1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C
InChIInChI=1S/C18H19ClN4O3S/c1-22(10-13-6-5-9-25-13)17(24)12-27-18-21-20-16(23(18)2)11-26-15-8-4-3-7-14(15)19/h3-9H,10-12H2,1-2H3
InChIKeyAVODTGKZZARUFP-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.39
Rot. Bonds8

About 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide (PubChem CID 42988421) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
PubChem CID42988421
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccco1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C
InChIInChI=1S/C18H19ClN4O3S/c1-22(10-13-6-5-9-25-13)17(24)12-27-18-21-20-16(23(18)2)11-26-15-8-4-3-7-14(15)19/h3-9H,10-12H2,1-2H3
InChIKeyAVODTGKZZARUFP-UHFFFAOYSA-N
XLogP3.39
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 34432125
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 42978965
N-benzyl-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30395921
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8806944
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29461174
N-(furan-2-ylmethyl)-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895274
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40681881
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9404430
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 42119581
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 33161653
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55400017
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 1305549

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide (CID 42988421) is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide is CN(Cc1ccco1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide?
The InChIKey is AVODTGKZZARUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-22(10-13-6-5-9-25-13)17(24)12-27-18-21-20-16(23(18)2)11-26-15-8-4-3-7-14(15)19/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide has a molecular weight of 406.90 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 42988421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).