3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine

C19H26ClN5O — CID 91762924

IUPAC3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(COc2cccc(CN3CCCC3)c2Cl)nnc1C1CC(N)C1
InChIInChI=1S/C19H26ClN5O/c1-24-17(22-23-19(24)14-9-15(21)10-14)12-26-16-6-4-5-13(18(16)20)11-25-7-2-3-8-25/h4-6,14-15H,2-3,7-12,21H2,1H3
InChIKeyUBQFNHVICAOCFJ-UHFFFAOYSA-N
MW375.90 g/mol
LogP2.85
Rot. Bonds6

About 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91762924) has the molecular formula C19H26ClN5O and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91762924
Molecular FormulaC19H26ClN5O
Molecular Weight375.90 g/mol
Exact Mass375.18
IUPAC Name3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(COc2cccc(CN3CCCC3)c2Cl)nnc1C1CC(N)C1
InChIInChI=1S/C19H26ClN5O/c1-24-17(22-23-19(24)14-9-15(21)10-14)12-26-16-6-4-5-13(18(16)20)11-25-7-2-3-8-25/h4-6,14-15H,2-3,7-12,21H2,1H3
InChIKeyUBQFNHVICAOCFJ-UHFFFAOYSA-N
XLogP2.85
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91787662
3-[5-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91764234
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95870165
4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138484982
3-[4-methyl-5-[(4-propylpiperidin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91782942
3-[4-methyl-5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91769754
3-[4-methyl-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91773371
5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31009631
N-[3-[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91767492
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91762924) is 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is Cn1c(COc2cccc(CN3CCCC3)c2Cl)nnc1C1CC(N)C1.
What is the InChIKey of 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is UBQFNHVICAOCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O/c1-24-17(22-23-19(24)14-9-15(21)10-14)12-26-16-6-4-5-13(18(16)20)11-25-7-2-3-8-25/h4-6,14-15H,2-3,7-12,21H2,1H3.
What are the key properties of 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 375.90 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91762924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).