3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine

C12H16N6 — CID 79462927

IUPAC3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine
SMILESNC1CCC(Nc2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C12H16N6/c13-9-1-2-11(7-9)15-10-3-5-12(6-4-10)18-8-14-16-17-18/h3-6,8-9,11,15H,1-2,7,13H2
InChIKeyLRUFYAFTGYCYPT-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.95
Rot. Bonds3

About 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine

3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine (PubChem CID 79462927) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine
PubChem CID79462927
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine
SMILESNC1CCC(Nc2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C12H16N6/c13-9-1-2-11(7-9)15-10-3-5-12(6-4-10)18-8-14-16-17-18/h3-6,8-9,11,15H,1-2,7,13H2
InChIKeyLRUFYAFTGYCYPT-UHFFFAOYSA-N
XLogP0.95
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine?
The IUPAC name of 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine (CID 79462927) is 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine.
What is the SMILES notation for 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine?
The canonical SMILES for 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine is NC1CCC(Nc2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine?
The InChIKey is LRUFYAFTGYCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6/c13-9-1-2-11(7-9)15-10-3-5-12(6-4-10)18-8-14-16-17-18/h3-6,8-9,11,15H,1-2,7,13H2.
What are the key properties of 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine?
3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine has a molecular weight of 244.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(tetrazol-1-yl)phenyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 79462927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).