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

C13H24N6 — CID 66208243

IUPAC5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCn1nnnc1CN1CC2CNCC2C1C
InChIInChI=1S/C13H24N6/c1-3-4-5-19-13(15-16-17-19)9-18-8-11-6-14-7-12(11)10(18)2/h10-12,14H,3-9H2,1-2H3
InChIKeyKGCAXNAZLNVBBM-UHFFFAOYSA-N
MW264.38 g/mol
LogP0.51
Rot. Bonds5

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

5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208243) has the molecular formula C13H24N6 and a molecular weight of 264.38 g/mol. Its IUPAC name is 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208243
Molecular FormulaC13H24N6
Molecular Weight264.38 g/mol
Exact Mass264.21
IUPAC Name5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCn1nnnc1CN1CC2CNCC2C1C
InChIInChI=1S/C13H24N6/c1-3-4-5-19-13(15-16-17-19)9-18-8-11-6-14-7-12(11)10(18)2/h10-12,14H,3-9H2,1-2H3
InChIKeyKGCAXNAZLNVBBM-UHFFFAOYSA-N
XLogP0.51
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208243) is 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCCn1nnnc1CN1CC2CNCC2C1C.
What is the InChIKey of 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is KGCAXNAZLNVBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6/c1-3-4-5-19-13(15-16-17-19)9-18-8-11-6-14-7-12(11)10(18)2/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 264.38 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).