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

C20H21ClN4O3S — CID 2488781

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)N1CCCC1
InChIInChI=1S/C20H21ClN4O3S/c21-15-5-7-16(8-6-15)28-13-18-22-23-20(25(18)12-17-4-3-11-27-17)29-14-19(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2
InChIKeyIQVZMOLUCRTQME-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.87
Rot. Bonds8

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

2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2488781) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2488781
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)N1CCCC1
InChIInChI=1S/C20H21ClN4O3S/c21-15-5-7-16(8-6-15)28-13-18-22-23-20(25(18)12-17-4-3-11-27-17)29-14-19(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2
InChIKeyIQVZMOLUCRTQME-UHFFFAOYSA-N
XLogP3.87
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154870
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4817361
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045941
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818069
1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 664961
N-(2,5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045345
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4063571
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 47094617
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 167809083

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2488781) is 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)N1CCCC1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IQVZMOLUCRTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-15-5-7-16(8-6-15)28-13-18-22-23-20(25(18)12-17-4-3-11-27-17)29-14-19(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 432.93 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2488781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).