1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile

C17H28N6O — CID 91761941

IUPAC1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile
SMILESCOCCn1c(CN2CCC(C)(C#N)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H28N6O/c1-17(12-18)3-5-22(6-4-17)11-15-20-21-16(13-9-14(19)10-13)23(15)7-8-24-2/h13-14H,3-11,19H2,1-2H3
InChIKeyWIEXIKSLQYLJFL-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.25
Rot. Bonds6

About 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile

1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 91761941) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID91761941
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile
SMILESCOCCn1c(CN2CCC(C)(C#N)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H28N6O/c1-17(12-18)3-5-22(6-4-17)11-15-20-21-16(13-9-14(19)10-13)23(15)7-8-24-2/h13-14H,3-11,19H2,1-2H3
InChIKeyWIEXIKSLQYLJFL-UHFFFAOYSA-N
XLogP1.25
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile with MolForge

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Related Compounds

[trans-3-(4-methyl-5-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91792047
cis-3-[5-[(dimethylamino)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91765640
trans-3-[5-[(4-fluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91765055
cis-3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91766313
cis-3-[5-{[(cyclopentylmethyl)(methyl)amino]methyl}-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91779339
N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine
CID 63849659
(2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine
CID 70736528
2-methoxy-N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]ethanamine
CID 81251382
2-Methoxy-1-(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81252968
[cis-3-(4-ethyl-5-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91760136
trans-3-(5-{[{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)cyclobutanamine
CID 91761492
cis-3-[4-(2-methoxyethyl)-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91762154

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile (CID 91761941) is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile is COCCn1c(CN2CCC(C)(C#N)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is WIEXIKSLQYLJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-17(12-18)3-5-22(6-4-17)11-15-20-21-16(13-9-14(19)10-13)23(15)7-8-24-2/h13-14H,3-11,19H2,1-2H3.
What are the key properties of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile?
1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 91761941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).