4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole

C22H22ClFN4O3 — CID 135192964

IUPAC4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(N2CC(C)C(c3ccc(F)cc3Cl)C2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClFN4O3/c1-13-9-27(10-17(13)16-5-3-14(24)7-18(16)23)22-26-25-21(11-29-2)28(22)15-4-6-19-20(8-15)31-12-30-19/h3-8,13,17H,9-12H2,1-2H3
InChIKeyDBZYYQBEFXCFGL-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.17
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole

4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole (PubChem CID 135192964) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
PubChem CID135192964
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(N2CC(C)C(c3ccc(F)cc3Cl)C2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClFN4O3/c1-13-9-27(10-17(13)16-5-3-14(24)7-18(16)23)22-26-25-21(11-29-2)28(22)15-4-6-19-20(8-15)31-12-30-19/h3-8,13,17H,9-12H2,1-2H3
InChIKeyDBZYYQBEFXCFGL-UHFFFAOYSA-N
XLogP4.17
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192937
5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 147490798
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
CID 155565553
4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
CID 42802018
1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline
CID 135177952
(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 175819147
3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968033
3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole
CID 162608392
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135193013
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxy-3-pyridinyl)-5-(oxan-4-yloxymethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192948

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole (CID 135192964) is 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole is COCc1nnc(N2CC(C)C(c3ccc(F)cc3Cl)C2)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole?
The InChIKey is DBZYYQBEFXCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13-9-27(10-17(13)16-5-3-14(24)7-18(16)23)22-26-25-21(11-29-2)28(22)15-4-6-19-20(8-15)31-12-30-19/h3-8,13,17H,9-12H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole?
4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole has a molecular weight of 444.89 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 135192964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).