(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C14H27N5 — CID 72888502

IUPAC(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCCn1ncnc1CN1C[C@H](C(C)C)[C@@H](N(C)C)C1
InChIInChI=1S/C14H27N5/c1-6-19-14(15-10-16-19)9-18-7-12(11(2)3)13(8-18)17(4)5/h10-13H,6-9H2,1-5H3/t12-,13+/m1/s1
InChIKeyMKSBYQJBIGXJET-OLZOCXBDSA-N
MW265.40 g/mol
LogP1.32
Rot. Bonds5

About (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72888502) has the molecular formula C14H27N5 and a molecular weight of 265.40 g/mol. Its IUPAC name is (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72888502
Molecular FormulaC14H27N5
Molecular Weight265.40 g/mol
Exact Mass265.23
IUPAC Name(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCCn1ncnc1CN1C[C@H](C(C)C)[C@@H](N(C)C)C1
InChIInChI=1S/C14H27N5/c1-6-19-14(15-10-16-19)9-18-7-12(11(2)3)13(8-18)17(4)5/h10-13H,6-9H2,1-5H3/t12-,13+/m1/s1
InChIKeyMKSBYQJBIGXJET-OLZOCXBDSA-N
XLogP1.32
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72888502) is (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is CCn1ncnc1CN1C[C@H](C(C)C)[C@@H](N(C)C)C1.
What is the InChIKey of (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is MKSBYQJBIGXJET-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H27N5/c1-6-19-14(15-10-16-19)9-18-7-12(11(2)3)13(8-18)17(4)5/h10-13H,6-9H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 265.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72888502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).