(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide

C14H13ClFN5O — CID 167847204

IUPAC(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide
SMILESC=C/C=C/CC(=O)NC(c1ccc(Cl)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C14H13ClFN5O/c1-2-3-4-5-12(22)17-13(14-18-20-21-19-14)9-6-7-10(15)11(16)8-9/h2-4,6-8,13H,1,5H2,(H,17,22)(H,18,19,20,21)/b4-3+
InChIKeyFJJCZWSLZWHIEB-ONEGZZNKSA-N
MW321.74 g/mol
LogP2.33
Rot. Bonds6

About (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide

(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide (PubChem CID 167847204) has the molecular formula C14H13ClFN5O and a molecular weight of 321.74 g/mol. Its IUPAC name is (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide.

Molecular Properties

Compound Name(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide
PubChem CID167847204
Molecular FormulaC14H13ClFN5O
Molecular Weight321.74 g/mol
Exact Mass321.08
IUPAC Name(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide
SMILESC=C/C=C/CC(=O)NC(c1ccc(Cl)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C14H13ClFN5O/c1-2-3-4-5-12(22)17-13(14-18-20-21-19-14)9-6-7-10(15)11(16)8-9/h2-4,6-8,13H,1,5H2,(H,17,22)(H,18,19,20,21)/b4-3+
InChIKeyFJJCZWSLZWHIEB-ONEGZZNKSA-N
XLogP2.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]cyclopropanecarboxamide
CID 155949277
3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide
CID 100687166
N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 166400577
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide
CID 166219275
N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-6-oxaspiro[4.5]decane-9-carboxamide
CID 154844192
1-acetyl-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-2,3-dihydroindole-5-carboxamide
CID 86796507
5-chloro-N-[phenyl(2H-tetrazol-5-yl)methyl]pyridine-2-carboxamide
CID 126816197
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
1-(4-chloro-3-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)ethanamine
CID 83069464
3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid
CID 82129491
5-bromo-2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 60912142
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide?
The IUPAC name of (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide (CID 167847204) is (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide.
What is the SMILES notation for (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide?
The canonical SMILES for (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide is C=C/C=C/CC(=O)NC(c1ccc(Cl)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide?
The InChIKey is FJJCZWSLZWHIEB-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13ClFN5O/c1-2-3-4-5-12(22)17-13(14-18-20-21-19-14)9-6-7-10(15)11(16)8-9/h2-4,6-8,13H,1,5H2,(H,17,22)(H,18,19,20,21)/b4-3+.
What are the key properties of (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide?
(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide has a molecular weight of 321.74 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide is sourced from PubChem (CID 167847204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).