(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C9H15N5 — CID 131182459

IUPAC(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1nncc1N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C9H15N5/c1-13-9(6-11-12-13)14-3-2-7-4-10-5-8(7)14/h6-8,10H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyKHNXAOONXAJORS-SFYZADRCSA-N
MW193.25 g/mol
LogP-0.39
Rot. Bonds1

About (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 131182459) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID131182459
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1nncc1N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C9H15N5/c1-13-9(6-11-12-13)14-3-2-7-4-10-5-8(7)14/h6-8,10H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyKHNXAOONXAJORS-SFYZADRCSA-N
XLogP-0.39
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 131182459) is (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cn1nncc1N1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is KHNXAOONXAJORS-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15N5/c1-13-9(6-11-12-13)14-3-2-7-4-10-5-8(7)14/h6-8,10H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 193.25 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3-methyltriazol-4-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 131182459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).