N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide

C15H12F3N7O2 — CID 155585231

IUPACN',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide
SMILESNC(=NO)c1ncc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1O
InChIInChI=1S/C15H12F3N7O2/c16-15(17,18)8-1-3-10(4-2-8)25-7-21-14(23-25)22-9-5-11(26)12(20-6-9)13(19)24-27/h1-7,26-27H,(H2,19,24)(H,22,23)
InChIKeyUJKPUZZIUMRLNJ-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.22
Rot. Bonds4

About N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide

N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide (PubChem CID 155585231) has the molecular formula C15H12F3N7O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide
PubChem CID155585231
Molecular FormulaC15H12F3N7O2
Molecular Weight379.30 g/mol
Exact Mass379.10
IUPAC NameN',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide
SMILESNC(=NO)c1ncc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1O
InChIInChI=1S/C15H12F3N7O2/c16-15(17,18)8-1-3-10(4-2-8)25-7-21-14(23-25)22-9-5-11(26)12(20-6-9)13(19)24-27/h1-7,26-27H,(H2,19,24)(H,22,23)
InChIKeyUJKPUZZIUMRLNJ-UHFFFAOYSA-N
XLogP2.22
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide
CID 155585112
3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile
CID 155585499
3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 89105499
N'-hydroxy-3-[4-(trifluoromethyl)anilino]pyridine-2-carboximidamide
CID 175873735
N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 135949149
N'-hydroxy-5-[[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]amino]pyridine-2-carboximidamide
CID 167712558
N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158087927
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
N',5-dihydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-4-carboximidamide
CID 167557307
N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide
CID 135983232
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 175722591
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120

Frequently Asked Questions

What is the IUPAC name of N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide?
The IUPAC name of N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide (CID 155585231) is N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide.
What is the SMILES notation for N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide?
The canonical SMILES for N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide is NC(=NO)c1ncc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1O.
What is the InChIKey of N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide?
The InChIKey is UJKPUZZIUMRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N7O2/c16-15(17,18)8-1-3-10(4-2-8)25-7-21-14(23-25)22-9-5-11(26)12(20-6-9)13(19)24-27/h1-7,26-27H,(H2,19,24)(H,22,23).
What are the key properties of N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide?
N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide has a molecular weight of 379.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-dihydroxy-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboximidamide is sourced from PubChem (CID 155585231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).