1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C20H21ClN4O3S — CID 55502393

IUPAC1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESClc1cc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc2c1OCO2
InChIInChI=1S/C20H21ClN4O3S/c21-16-9-14(10-17-18(16)28-13-27-17)12-29-20-23-22-19(24-6-2-1-3-7-24)25(20)11-15-5-4-8-26-15/h4-5,8-10H,1-3,6-7,11-13H2
InChIKeyVICWRVDNFRYFPC-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.58
Rot. Bonds6

About 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 55502393) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID55502393
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESClc1cc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc2c1OCO2
InChIInChI=1S/C20H21ClN4O3S/c21-16-9-14(10-17-18(16)28-13-27-17)12-29-20-23-22-19(24-6-2-1-3-7-24)25(20)11-15-5-4-8-26-15/h4-5,8-10H,1-3,6-7,11-13H2
InChIKeyVICWRVDNFRYFPC-UHFFFAOYSA-N
XLogP4.58
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine with MolForge

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 55547989
1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55861066
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18144121
3-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 49312552
3-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882929
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42932823
4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133434360
5-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613342
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 55502393) is 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Clc1cc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc2c1OCO2.
What is the InChIKey of 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is VICWRVDNFRYFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-16-9-14(10-17-18(16)28-13-27-17)12-29-20-23-22-19(24-6-2-1-3-7-24)25(20)11-15-5-4-8-26-15/h4-5,8-10H,1-3,6-7,11-13H2.
What are the key properties of 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 432.93 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 55502393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).