(3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

C11H21N5 — CID 96580953

IUPAC(3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)[C@H]1CCNC1
InChIInChI=1S/C11H21N5/c1-4-16-9(2)13-14-11(16)8-15(3)10-5-6-12-7-10/h10,12H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyJQVFABRGIFHXQV-JTQLQIEISA-N
MW223.32 g/mol
LogP0.40
Rot. Bonds4

About (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

(3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine (PubChem CID 96580953) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
PubChem CID96580953
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name(3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)[C@H]1CCNC1
InChIInChI=1S/C11H21N5/c1-4-16-9(2)13-14-11(16)8-15(3)10-5-6-12-7-10/h10,12H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyJQVFABRGIFHXQV-JTQLQIEISA-N
XLogP0.40
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine (CID 96580953) is (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine is CCn1c(C)nnc1CN(C)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The InChIKey is JQVFABRGIFHXQV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21N5/c1-4-16-9(2)13-14-11(16)8-15(3)10-5-6-12-7-10/h10,12H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
(3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine has a molecular weight of 223.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 96580953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).