5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C20H19Cl3N4 — CID 154929649

IUPAC5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C20H19Cl3N4/c1-26-20(24-19(25-26)12-27-8-2-3-9-27)14-4-6-15(17(22)11-14)13-5-7-16(21)18(23)10-13/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyFANNCCVFECZMJA-UHFFFAOYSA-N
MW421.76 g/mol
LogP5.71
Rot. Bonds4

About 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 154929649) has the molecular formula C20H19Cl3N4 and a molecular weight of 421.76 g/mol. Its IUPAC name is 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID154929649
Molecular FormulaC20H19Cl3N4
Molecular Weight421.76 g/mol
Exact Mass420.07
IUPAC Name5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C20H19Cl3N4/c1-26-20(24-19(25-26)12-27-8-2-3-9-27)14-4-6-15(17(22)11-14)13-5-7-16(21)18(23)10-13/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyFANNCCVFECZMJA-UHFFFAOYSA-N
XLogP5.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 154929649) is 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is FANNCCVFECZMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4/c1-26-20(24-19(25-26)12-27-8-2-3-9-27)14-4-6-15(17(22)11-14)13-5-7-16(21)18(23)10-13/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 421.76 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(3,4-dichlorophenyl)phenyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 154929649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).