(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol

C18H27N5O — CID 124620280

IUPAC(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCc1nnc(CN(C)C[C@@]2(O)CCN(Cc3ccccc3)C2)n1C
InChIInChI=1S/C18H27N5O/c1-15-19-20-17(22(15)3)12-21(2)13-18(24)9-10-23(14-18)11-16-7-5-4-6-8-16/h4-8,24H,9-14H2,1-3H3/t18-/m0/s1
InChIKeyBOHMVAUHVSHYPU-SFHVURJKSA-N
MW329.45 g/mol
LogP1.19
Rot. Bonds6

About (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol

(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol (PubChem CID 124620280) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
PubChem CID124620280
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCc1nnc(CN(C)C[C@@]2(O)CCN(Cc3ccccc3)C2)n1C
InChIInChI=1S/C18H27N5O/c1-15-19-20-17(22(15)3)12-21(2)13-18(24)9-10-23(14-18)11-16-7-5-4-6-8-16/h4-8,24H,9-14H2,1-3H3/t18-/m0/s1
InChIKeyBOHMVAUHVSHYPU-SFHVURJKSA-N
XLogP1.19
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol 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 (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol (CID 124620280) is (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol is Cc1nnc(CN(C)C[C@@]2(O)CCN(Cc3ccccc3)C2)n1C.
What is the InChIKey of (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is BOHMVAUHVSHYPU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15-19-20-17(22(15)3)12-21(2)13-18(24)9-10-23(14-18)11-16-7-5-4-6-8-16/h4-8,24H,9-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 329.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 124620280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).