(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride

C12H23Cl2N5 — CID 154897799

IUPAC(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCCn1ncnc1CN1C[C@H](C2CC2)[C@@H](N)C1.Cl.Cl
InChIInChI=1S/C12H21N5.2ClH/c1-2-17-12(14-8-15-17)7-16-5-10(9-3-4-9)11(13)6-16;;/h8-11H,2-7,13H2,1H3;2*1H/t10-,11+;;/m1../s1
InChIKeyHSHAVPCDZPBCFV-OXPNAJOUSA-N
MW308.26 g/mol
LogP1.31
Rot. Bonds4

About (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride

(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride (PubChem CID 154897799) has the molecular formula C12H23Cl2N5 and a molecular weight of 308.26 g/mol. Its IUPAC name is (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
PubChem CID154897799
Molecular FormulaC12H23Cl2N5
Molecular Weight308.26 g/mol
Exact Mass307.13
IUPAC Name(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCCn1ncnc1CN1C[C@H](C2CC2)[C@@H](N)C1.Cl.Cl
InChIInChI=1S/C12H21N5.2ClH/c1-2-17-12(14-8-15-17)7-16-5-10(9-3-4-9)11(13)6-16;;/h8-11H,2-7,13H2,1H3;2*1H/t10-,11+;;/m1../s1
InChIKeyHSHAVPCDZPBCFV-OXPNAJOUSA-N
XLogP1.31
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride (CID 154897799) is (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride is CCn1ncnc1CN1C[C@H](C2CC2)[C@@H](N)C1.Cl.Cl.
What is the InChIKey of (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The InChIKey is HSHAVPCDZPBCFV-OXPNAJOUSA-N. The full InChI is InChI=1S/C12H21N5.2ClH/c1-2-17-12(14-8-15-17)7-16-5-10(9-3-4-9)11(13)6-16;;/h8-11H,2-7,13H2,1H3;2*1H/t10-,11+;;/m1../s1.
What are the key properties of (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride has a molecular weight of 308.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 154897799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).