[4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol

C17H31N5O2 — CID 91762589

IUPAC[4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol
SMILESCCn1c(CN(C)CC2(CO)CCOCC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H31N5O2/c1-3-22-15(19-20-16(22)13-8-14(18)9-13)10-21(2)11-17(12-23)4-6-24-7-5-17/h13-14,23H,3-12,18H2,1-2H3
InChIKeyIPFMBGCXIPRBNV-UHFFFAOYSA-N
MW337.47 g/mol
LogP0.72
Rot. Bonds7

About [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol

[4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol (PubChem CID 91762589) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol
PubChem CID91762589
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name[4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol
SMILESCCn1c(CN(C)CC2(CO)CCOCC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H31N5O2/c1-3-22-15(19-20-16(22)13-8-14(18)9-13)10-21(2)11-17(12-23)4-6-24-7-5-17/h13-14,23H,3-12,18H2,1-2H3
InChIKeyIPFMBGCXIPRBNV-UHFFFAOYSA-N
XLogP0.72
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol?
The IUPAC name of [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol (CID 91762589) is [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol.
What is the SMILES notation for [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol?
The canonical SMILES for [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol is CCn1c(CN(C)CC2(CO)CCOCC2)nnc1C1CC(N)C1.
What is the InChIKey of [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol?
The InChIKey is IPFMBGCXIPRBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-3-22-15(19-20-16(22)13-8-14(18)9-13)10-21(2)11-17(12-23)4-6-24-7-5-17/h13-14,23H,3-12,18H2,1-2H3.
What are the key properties of [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol?
[4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol has a molecular weight of 337.47 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]oxan-4-yl]methanol is sourced from PubChem (CID 91762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).