N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide

C9H13N5O — CID 76923671

IUPACN-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(C)c1nn[nH]n1
InChIInChI=1S/C9H13N5O/c1-3-4-5-6-8(15)10-7(2)9-11-13-14-12-9/h3-7H,1-2H3,(H,10,15)(H,11,12,13,14)
InChIKeyRMHOGRFFVHIABG-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.51
Rot. Bonds4

About N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide

N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide (PubChem CID 76923671) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide
PubChem CID76923671
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC NameN-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(C)c1nn[nH]n1
InChIInChI=1S/C9H13N5O/c1-3-4-5-6-8(15)10-7(2)9-11-13-14-12-9/h3-7H,1-2H3,(H,10,15)(H,11,12,13,14)
InChIKeyRMHOGRFFVHIABG-UHFFFAOYSA-N
XLogP0.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide?
The IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide (CID 76923671) is N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide.
What is the SMILES notation for N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide?
The canonical SMILES for N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide is CC=CC=CC(=O)NC(C)c1nn[nH]n1.
What is the InChIKey of N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide?
The InChIKey is RMHOGRFFVHIABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-3-4-5-6-8(15)10-7(2)9-11-13-14-12-9/h3-7H,1-2H3,(H,10,15)(H,11,12,13,14).
What are the key properties of N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide?
N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide has a molecular weight of 207.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-tetrazol-5-yl)ethyl]hexa-2,4-dienamide is sourced from PubChem (CID 76923671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).