N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide

C16H19F3N6O — CID 172956588

IUPACN-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide
SMILESC/C=N/C=N\NCCC(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N6O/c1-2-20-10-23-22-8-7-15(26,9-25-12-21-11-24-25)13-3-5-14(6-4-13)16(17,18)19/h2-6,10-12,22,26H,7-9H2,1H3/b20-2+,23-10-
InChIKeyAVTZMEAMOJMXDL-LBIYWIQGSA-N
MW368.36 g/mol
LogP2.20
Rot. Bonds8

About N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide

N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide (PubChem CID 172956588) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide.

Molecular Properties

Compound NameN-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide
PubChem CID172956588
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC NameN-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide
SMILESC/C=N/C=N\NCCC(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N6O/c1-2-20-10-23-22-8-7-15(26,9-25-12-21-11-24-25)13-3-5-14(6-4-13)16(17,18)19/h2-6,10-12,22,26H,7-9H2,1H3/b20-2+,23-10-
InChIKeyAVTZMEAMOJMXDL-LBIYWIQGSA-N
XLogP2.20
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 15096584
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
2-phenyl-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13236903
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid
CID 67622056
2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 10756992
(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium
CID 10767165
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839

Frequently Asked Questions

What is the IUPAC name of N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide?
The IUPAC name of N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide (CID 172956588) is N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide.
What is the SMILES notation for N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide?
The canonical SMILES for N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide is C/C=N/C=N\NCCC(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide?
The InChIKey is AVTZMEAMOJMXDL-LBIYWIQGSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-2-20-10-23-22-8-7-15(26,9-25-12-21-11-24-25)13-3-5-14(6-4-13)16(17,18)19/h2-6,10-12,22,26H,7-9H2,1H3/b20-2+,23-10-.
What are the key properties of N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide?
N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide has a molecular weight of 368.36 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide is sourced from PubChem (CID 172956588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).