3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile

C12H17N5 — CID 59887957

IUPAC3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile
SMILESC/C(=C/C=C/C(C)C)c1nnnn1CCC#N
InChIInChI=1S/C12H17N5/c1-10(2)6-4-7-11(3)12-14-15-16-17(12)9-5-8-13/h4,6-7,10H,5,9H2,1-3H3/b6-4+,11-7-
InChIKeyBJVURKDIWUWFLA-JWVBWWOWSA-N
MW231.30 g/mol
LogP2.20
Rot. Bonds5

About 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile

3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile (PubChem CID 59887957) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile
PubChem CID59887957
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile
SMILESC/C(=C/C=C/C(C)C)c1nnnn1CCC#N
InChIInChI=1S/C12H17N5/c1-10(2)6-4-7-11(3)12-14-15-16-17(12)9-5-8-13/h4,6-7,10H,5,9H2,1-3H3/b6-4+,11-7-
InChIKeyBJVURKDIWUWFLA-JWVBWWOWSA-N
XLogP2.20
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile (CID 59887957) is 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile is C/C(=C/C=C/C(C)C)c1nnnn1CCC#N.
What is the InChIKey of 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile?
The InChIKey is BJVURKDIWUWFLA-JWVBWWOWSA-N. The full InChI is InChI=1S/C12H17N5/c1-10(2)6-4-7-11(3)12-14-15-16-17(12)9-5-8-13/h4,6-7,10H,5,9H2,1-3H3/b6-4+,11-7-.
What are the key properties of 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile?
3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile has a molecular weight of 231.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 59887957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).