N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide

C16H15F3N4O2 — CID 56603841

IUPACN,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
SMILESC=CCN(CC=C)C(=O)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H15F3N4O2/c1-3-9-22(10-4-2)15(24)23-20-11-14(21-23)12-5-7-13(8-6-12)25-16(17,18)19/h3-8,11H,1-2,9-10H2
InChIKeyJXERPXCNOADUTE-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.49
Rot. Bonds6

About N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide

N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide (PubChem CID 56603841) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
PubChem CID56603841
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC NameN,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
SMILESC=CCN(CC=C)C(=O)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H15F3N4O2/c1-3-9-22(10-4-2)15(24)23-20-11-14(21-23)12-5-7-13(8-6-12)25-16(17,18)19/h3-8,11H,1-2,9-10H2
InChIKeyJXERPXCNOADUTE-UHFFFAOYSA-N
XLogP3.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane
CID 145323955
(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
CID 137351996
3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
CID 145323965
[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
CID 129201930
N,N-bis(prop-2-enyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154273
2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
CID 166086691
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
2-(4-fluorophenoxy)-2-methyl-N,N-bis(prop-2-enyl)propanamide
CID 78800718
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
N-[4-(trifluoromethoxy)phenyl]hexa-2,5-dienamide
CID 142643908
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308

Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide?
The IUPAC name of N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide (CID 56603841) is N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide.
What is the SMILES notation for N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide?
The canonical SMILES for N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide is C=CCN(CC=C)C(=O)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide?
The InChIKey is JXERPXCNOADUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-3-9-22(10-4-2)15(24)23-20-11-14(21-23)12-5-7-13(8-6-12)25-16(17,18)19/h3-8,11H,1-2,9-10H2.
What are the key properties of N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide?
N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide has a molecular weight of 352.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide is sourced from PubChem (CID 56603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).