5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole

C7H7ClN4 — CID 175705459

IUPAC5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole
SMILESClC1C=CC=CC1c1nn[nH]n1
InChIInChI=1S/C7H7ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-6H,(H,9,10,11,12)
InChIKeyZFDRCOFOCPUZEY-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.02
Rot. Bonds1

About 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole

5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole (PubChem CID 175705459) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole.

Molecular Properties

Compound Name5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole
PubChem CID175705459
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole
SMILESClC1C=CC=CC1c1nn[nH]n1
InChIInChI=1S/C7H7ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-6H,(H,9,10,11,12)
InChIKeyZFDRCOFOCPUZEY-UHFFFAOYSA-N
XLogP1.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(2H-tetrazol-5-yl)-1,2,3,6-tetrahydropyridine
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5-[3,5-bis(trifluoromethyl)cyclohexyl]-2H-tetrazole
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5-(1,1,2,2,2-pentafluoroethyl)-2H-tetrazole
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CID 173058330
trimethyl(2H-tetrazol-5-yl)-λ4-sulfane
CID 123995819
5-(2H-tetrazol-5-ylsulfonyl)-2H-tetrazole
CID 87453730
1-hydroxy-2,2,6,6-tetramethyl-4-(2H-tetrazol-5-yl)piperidine;hydrochloride
CID 69090323
5-pyrrolidin-2-yl-2H-tetrazole;hydrochloride
CID 42962676
5-(2,3-dihydro-1H-inden-1-yl)-2H-tetrazole
CID 14662611
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Frequently Asked Questions

What is the IUPAC name of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole?
The IUPAC name of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole (CID 175705459) is 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole.
What is the SMILES notation for 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole?
The canonical SMILES for 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole is ClC1C=CC=CC1c1nn[nH]n1.
What is the InChIKey of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole?
The InChIKey is ZFDRCOFOCPUZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-6H,(H,9,10,11,12).
What are the key properties of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole?
5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole has a molecular weight of 182.61 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chlorocyclohexa-2,4-dien-1-yl)-2H-tetrazole is sourced from PubChem (CID 175705459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).