3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide

C13H9F3N6O — CID 123145072

IUPAC3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide
SMILES[H]/N=N/C(=O)CCn1cnc(-c2cc(C#N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-19-7-22(21-12)2-1-11(23)20-18/h3-5,7,18H,1-2H2/b20-18+
InChIKeyWARUADHTRRWRIE-CZIZESTLSA-N
MW322.25 g/mol
LogP2.78
Rot. Bonds4

About 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide

3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide (PubChem CID 123145072) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide.

Molecular Properties

Compound Name3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide
PubChem CID123145072
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide
SMILES[H]/N=N/C(=O)CCn1cnc(-c2cc(C#N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-19-7-22(21-12)2-1-11(23)20-18/h3-5,7,18H,1-2H2/b20-18+
InChIKeyWARUADHTRRWRIE-CZIZESTLSA-N
XLogP2.78
TPSA107.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86294537
2-(2-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}ethyl)-1,3,4-Oxadiazole
CID 137348304
(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one
CID 91819611
(e)-2,2,2-trifluoro-N-(5-phenyl-2-propyl-2,4-dihydro-3h-1,2,4-triazol-3-ylidene)acetamide
CID 156612579
2-[1-(3-methylbenzyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 72863893
3-(2-Propyl-1,2,4-triazol-3-yl)benzonitrile
CID 132283578
3-(1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)benzonitrile
CID 70564838
(Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70566480
3-[3-[3-Cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70566482
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70847713
2-[5-Phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 71279210
(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-bromoacrylamide
CID 86582715

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide?
The IUPAC name of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide (CID 123145072) is 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide.
What is the SMILES notation for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide?
The canonical SMILES for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide is [H]/N=N/C(=O)CCn1cnc(-c2cc(C#N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide?
The InChIKey is WARUADHTRRWRIE-CZIZESTLSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-19-7-22(21-12)2-1-11(23)20-18/h3-5,7,18H,1-2H2/b20-18+.
What are the key properties of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide?
3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide has a molecular weight of 322.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide is sourced from PubChem (CID 123145072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).