(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C15H19Cl2N5 — CID 120846056

IUPAC(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Clc1ccc(CN2C[C@H]3CNC[C@H]3C2)c(-n2cncn2)c1
InChIInChI=1S/C15H18ClN5.ClH/c16-14-2-1-11(15(3-14)21-10-18-9-19-21)6-20-7-12-4-17-5-13(12)8-20;/h1-3,9-10,12-13,17H,4-8H2;1H/t12-,13+;
InChIKeyKBCBKQDMLOCIAQ-OEEJBDNKSA-N
MW340.26 g/mol
LogP1.99
Rot. Bonds3

About (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120846056) has the molecular formula C15H19Cl2N5 and a molecular weight of 340.26 g/mol. Its IUPAC name is (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120846056
Molecular FormulaC15H19Cl2N5
Molecular Weight340.26 g/mol
Exact Mass339.10
IUPAC Name(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Clc1ccc(CN2C[C@H]3CNC[C@H]3C2)c(-n2cncn2)c1
InChIInChI=1S/C15H18ClN5.ClH/c16-14-2-1-11(15(3-14)21-10-18-9-19-21)6-20-7-12-4-17-5-13(12)8-20;/h1-3,9-10,12-13,17H,4-8H2;1H/t12-,13+;
InChIKeyKBCBKQDMLOCIAQ-OEEJBDNKSA-N
XLogP1.99
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120846749
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
CID 120836992
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide
CID 124887695
2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114862348
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846324
3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile
CID 166244207
N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854107
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole
CID 125420250
1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride
CID 167874694
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106994934
(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846052

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120846056) is (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.Clc1ccc(CN2C[C@H]3CNC[C@H]3C2)c(-n2cncn2)c1.
What is the InChIKey of (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is KBCBKQDMLOCIAQ-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H18ClN5.ClH/c16-14-2-1-11(15(3-14)21-10-18-9-19-21)6-20-7-12-4-17-5-13(12)8-20;/h1-3,9-10,12-13,17H,4-8H2;1H/t12-,13+;.
What are the key properties of (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 340.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120846056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).