3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole

C16H22N4 — CID 126438736

IUPAC3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CN2C[C@H](c3ccccc3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C16H22N4/c1-12-17-15(19-18-12)10-20-9-14(16(2,3)11-20)13-7-5-4-6-8-13/h4-8,14H,9-11H2,1-3H3,(H,17,18,19)/t14-/m1/s1
InChIKeyLKWQDQZWHSGGKG-CQSZACIVSA-N
MW270.38 g/mol
LogP2.74
Rot. Bonds3

About 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole

3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 126438736) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole
PubChem CID126438736
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CN2C[C@H](c3ccccc3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C16H22N4/c1-12-17-15(19-18-12)10-20-9-14(16(2,3)11-20)13-7-5-4-6-8-13/h4-8,14H,9-11H2,1-3H3,(H,17,18,19)/t14-/m1/s1
InChIKeyLKWQDQZWHSGGKG-CQSZACIVSA-N
XLogP2.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole (CID 126438736) is 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(CN2C[C@H](c3ccccc3)C(C)(C)C2)n[nH]1.
What is the InChIKey of 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is LKWQDQZWHSGGKG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-17-15(19-18-12)10-20-9-14(16(2,3)11-20)13-7-5-4-6-8-13/h4-8,14H,9-11H2,1-3H3,(H,17,18,19)/t14-/m1/s1.
What are the key properties of 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole?
3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 270.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 126438736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).