N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine

C16H12F4N6 — CID 137317208

IUPACN-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine
SMILES[H]/N=C(\c1n[nH]c(C(F)(F)F)n1)c1cccnc1NCc1ccccc1F
InChIInChI=1S/C16H12F4N6/c17-11-6-2-1-4-9(11)8-23-13-10(5-3-7-22-13)12(21)14-24-15(26-25-14)16(18,19)20/h1-7,21H,8H2,(H,22,23)(H,24,25,26)/b21-12-
InChIKeyPBOUUIBKEIDAIO-MTJSOVHGSA-N
MW364.31 g/mol
LogP3.39
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine

N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine (PubChem CID 137317208) has the molecular formula C16H12F4N6 and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine
PubChem CID137317208
Molecular FormulaC16H12F4N6
Molecular Weight364.31 g/mol
Exact Mass364.11
IUPAC NameN-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine
SMILES[H]/N=C(\c1n[nH]c(C(F)(F)F)n1)c1cccnc1NCc1ccccc1F
InChIInChI=1S/C16H12F4N6/c17-11-6-2-1-4-9(11)8-23-13-10(5-3-7-22-13)12(21)14-24-15(26-25-14)16(18,19)20/h1-7,21H,8H2,(H,22,23)(H,24,25,26)/b21-12-
InChIKeyPBOUUIBKEIDAIO-MTJSOVHGSA-N
XLogP3.39
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
CID 118881826
3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine
CID 163493221
2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid
CID 167131399
3-chloro-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxylic acid
CID 107061814
N-[(2-fluorophenyl)methyl]-2-hydrazinylpyridine-3-carboxamide
CID 62247960
2-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 62228145
N-[(2-fluorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31900375
2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid
CID 95916166
N-[(2-fluorophenyl)methyl]-5-methoxy-2-pyridin-2-ylpyrimidin-4-amine
CID 70697151
8-[(2-fluorophenyl)methyl]-3-iodo-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 134304600
2-[(2-methoxyphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632370
2-[2-[[(3-carbamoyl-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81313236

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine (CID 137317208) is N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine is [H]/N=C(\c1n[nH]c(C(F)(F)F)n1)c1cccnc1NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine?
The InChIKey is PBOUUIBKEIDAIO-MTJSOVHGSA-N. The full InChI is InChI=1S/C16H12F4N6/c17-11-6-2-1-4-9(11)8-23-13-10(5-3-7-22-13)12(21)14-24-15(26-25-14)16(18,19)20/h1-7,21H,8H2,(H,22,23)(H,24,25,26)/b21-12-.
What are the key properties of N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine?
N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine has a molecular weight of 364.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine is sourced from PubChem (CID 137317208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).