5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole

C20H20Cl2N4O — CID 21180252

IUPAC5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESCOc1cc(Cl)c(Cl)cc1-c1nc(-c2cccc(CN3CCCC3)c2)n[nH]1
InChIInChI=1S/C20H20Cl2N4O/c1-27-18-11-17(22)16(21)10-15(18)20-23-19(24-25-20)14-6-4-5-13(9-14)12-26-7-2-3-8-26/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,23,24,25)
InChIKeyBHQXXCOLMPCUDC-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.05
Rot. Bonds5

About 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole

5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 21180252) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
PubChem CID21180252
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESCOc1cc(Cl)c(Cl)cc1-c1nc(-c2cccc(CN3CCCC3)c2)n[nH]1
InChIInChI=1S/C20H20Cl2N4O/c1-27-18-11-17(22)16(21)10-15(18)20-23-19(24-25-20)14-6-4-5-13(9-14)12-26-7-2-3-8-26/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,23,24,25)
InChIKeyBHQXXCOLMPCUDC-UHFFFAOYSA-N
XLogP5.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
CID 21180336
5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
CID 21180398
5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
CID 21180339
3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride
CID 21180256
4-[[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]piperazin-2-ol
CID 142648088
1-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]pyrrolidine
CID 163391622
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569500
N-[[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylethanamine
CID 21180315
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 33020173

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole (CID 21180252) is 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole is COc1cc(Cl)c(Cl)cc1-c1nc(-c2cccc(CN3CCCC3)c2)n[nH]1.
What is the InChIKey of 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is BHQXXCOLMPCUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-27-18-11-17(22)16(21)10-15(18)20-23-19(24-25-20)14-6-4-5-13(9-14)12-26-7-2-3-8-26/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,23,24,25).
What are the key properties of 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 403.31 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 21180252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).