3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole

C18H23N7 — CID 95300386

IUPAC3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2Cc2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C18H23N7/c1-14-20-15(2)24(21-14)13-18-9-6-10-23(18)12-16-11-19-25(22-16)17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyOERWTRPTTDEABN-SFHVURJKSA-N
MW337.43 g/mol
LogP2.14
Rot. Bonds5

About 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole

3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95300386) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95300386
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2Cc2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C18H23N7/c1-14-20-15(2)24(21-14)13-18-9-6-10-23(18)12-16-11-19-25(22-16)17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyOERWTRPTTDEABN-SFHVURJKSA-N
XLogP2.14
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole 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 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95300386) is 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is Cc1nc(C)n(C[C@@H]2CCCN2Cc2cnn(-c3ccccc3)n2)n1.
What is the InChIKey of 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is OERWTRPTTDEABN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N7/c1-14-20-15(2)24(21-14)13-18-9-6-10-23(18)12-16-11-19-25(22-16)17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 337.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[(2S)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95300386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).