(3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine

C13H25N5 — CID 100862109

IUPAC(3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine
SMILESCCN1CC[C@H](N(C)CCn2cncn2)[C@@H](C)C1
InChIInChI=1S/C13H25N5/c1-4-17-6-5-13(12(2)9-17)16(3)7-8-18-11-14-10-15-18/h10-13H,4-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyVINIXQAKHNTVQY-STQMWFEESA-N
MW251.38 g/mol
LogP0.94
Rot. Bonds5

About (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine

(3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine (PubChem CID 100862109) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name(3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine
PubChem CID100862109
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name(3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine
SMILESCCN1CC[C@H](N(C)CCn2cncn2)[C@@H](C)C1
InChIInChI=1S/C13H25N5/c1-4-17-6-5-13(12(2)9-17)16(3)7-8-18-11-14-10-15-18/h10-13H,4-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyVINIXQAKHNTVQY-STQMWFEESA-N
XLogP0.94
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine?
The IUPAC name of (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine (CID 100862109) is (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine?
The canonical SMILES for (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine is CCN1CC[C@H](N(C)CCn2cncn2)[C@@H](C)C1.
What is the InChIKey of (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine?
The InChIKey is VINIXQAKHNTVQY-STQMWFEESA-N. The full InChI is InChI=1S/C13H25N5/c1-4-17-6-5-13(12(2)9-17)16(3)7-8-18-11-14-10-15-18/h10-13H,4-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine?
(3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine has a molecular weight of 251.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 100862109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).