(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine

C18H27N5 — CID 124743111

IUPAC(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine
SMILESCC(C)(C)n1ncnc1CN1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C18H27N5/c1-18(2,3)23-17(19-14-20-23)13-22-11-7-10-16(12-22)21-15-8-5-4-6-9-15/h4-6,8-9,14,16,21H,7,10-13H2,1-3H3/t16-/m0/s1
InChIKeyYPOWLQXXMVBILY-INIZCTEOSA-N
MW313.45 g/mol
LogP3.11
Rot. Bonds4

About (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine

(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine (PubChem CID 124743111) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine
PubChem CID124743111
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine
SMILESCC(C)(C)n1ncnc1CN1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C18H27N5/c1-18(2,3)23-17(19-14-20-23)13-22-11-7-10-16(12-22)21-15-8-5-4-6-9-15/h4-6,8-9,14,16,21H,7,10-13H2,1-3H3/t16-/m0/s1
InChIKeyYPOWLQXXMVBILY-INIZCTEOSA-N
XLogP3.11
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-phenylpiperidin-3-amine
CID 124610098
5-[(3-anilinopiperidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 120901186
1-(2-methyl-1,2,4-triazol-3-yl)-N-phenylpiperidin-3-amine
CID 166212705
(3R)-N-phenyl-1-(2-pyridin-4-ylethyl)piperidin-3-amine
CID 124590956
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine
CID 45174653
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
(3R)-N-phenyl-1-[(E)-3-phenylprop-2-enyl]piperidin-3-amine
CID 42463367
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-phenylpyrrolidin-3-amine
CID 166231151
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
N-(1-benzylpyrrolidin-3-yl)-1-ethylpyrazol-4-amine
CID 43543283

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine?
The IUPAC name of (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine (CID 124743111) is (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine?
The canonical SMILES for (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine is CC(C)(C)n1ncnc1CN1CCC[C@H](Nc2ccccc2)C1.
What is the InChIKey of (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine?
The InChIKey is YPOWLQXXMVBILY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5/c1-18(2,3)23-17(19-14-20-23)13-22-11-7-10-16(12-22)21-15-8-5-4-6-9-15/h4-6,8-9,14,16,21H,7,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine?
(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine has a molecular weight of 313.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidin-3-amine is sourced from PubChem (CID 124743111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).