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

C21H32N6O — CID 91767706

IUPAC[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol
SMILESCCn1c(CN2CCN(Cc3ccccc3CO)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C21H32N6O/c1-2-27-20(23-24-21(27)18-11-19(22)12-18)14-26-9-7-25(8-10-26)13-16-5-3-4-6-17(16)15-28/h3-6,18-19,28H,2,7-15,22H2,1H3
InChIKeyNFEMKSBUHHLHPO-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.31
Rot. Bonds7

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

[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol (PubChem CID 91767706) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol
PubChem CID91767706
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol
SMILESCCn1c(CN2CCN(Cc3ccccc3CO)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C21H32N6O/c1-2-27-20(23-24-21(27)18-11-19(22)12-18)14-26-9-7-25(8-10-26)13-16-5-3-4-6-17(16)15-28/h3-6,18-19,28H,2,7-15,22H2,1H3
InChIKeyNFEMKSBUHHLHPO-UHFFFAOYSA-N
XLogP1.31
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91780106
3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91775051
3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790909
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
CID 72883399
[5-(3-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396745
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72881385
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-[5-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91764234
3-[4-methyl-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91773371
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
3-[4-ethyl-5-[(6-methyl-3-pyridinyl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91781413

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol?
The IUPAC name of [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol (CID 91767706) is [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol is CCn1c(CN2CCN(Cc3ccccc3CO)CC2)nnc1C1CC(N)C1.
What is the InChIKey of [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol?
The InChIKey is NFEMKSBUHHLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-2-27-20(23-24-21(27)18-11-19(22)12-18)14-26-9-7-25(8-10-26)13-16-5-3-4-6-17(16)15-28/h3-6,18-19,28H,2,7-15,22H2,1H3.
What are the key properties of [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol?
[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol has a molecular weight of 384.53 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 91767706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).