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

C20H23ClN4O — CID 21180336

IUPAC5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
SMILESCOc1cccc(-c2nc(-c3cccc(CN4CCCC4)c3)n[nH]2)c1.Cl
InChIInChI=1S/C20H22N4O.ClH/c1-25-18-9-5-8-17(13-18)20-21-19(22-23-20)16-7-4-6-15(12-16)14-24-10-2-3-11-24;/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,21,22,23);1H
InChIKeyNLFADVBORGRAQS-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.16
Rot. Bonds5

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

5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride (PubChem CID 21180336) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
PubChem CID21180336
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
SMILESCOc1cccc(-c2nc(-c3cccc(CN4CCCC4)c3)n[nH]2)c1.Cl
InChIInChI=1S/C20H22N4O.ClH/c1-25-18-9-5-8-17(13-18)20-21-19(22-23-20)16-7-4-6-15(12-16)14-24-10-2-3-11-24;/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,21,22,23);1H
InChIKeyNLFADVBORGRAQS-UHFFFAOYSA-N
XLogP4.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-(3-methoxyphenyl)-3-[3-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529464
5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
CID 21180252
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
5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
CID 43826589
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
N-[[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylethanamine
CID 21180315
4-(3-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570157
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride (CID 21180336) is 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride is COc1cccc(-c2nc(-c3cccc(CN4CCCC4)c3)n[nH]2)c1.Cl.
What is the InChIKey of 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
The InChIKey is NLFADVBORGRAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O.ClH/c1-25-18-9-5-8-17(13-18)20-21-19(22-23-20)16-7-4-6-15(12-16)14-24-10-2-3-11-24;/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,21,22,23);1H.
What are the key properties of 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 21180336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).