N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide

C18H15F3N8OS — CID 144951489

IUPACN,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide
SMILESN/N=C(/CSc1n[nH]c(-c2ccc(-c3cc(C(F)(F)F)c4ncccc4c3)o2)n1)NN
InChIInChI=1S/C18H15F3N8OS/c19-18(20,21)11-7-10(6-9-2-1-5-24-15(9)11)12-3-4-13(30-12)16-25-17(29-28-16)31-8-14(26-22)27-23/h1-7H,8,22-23H2,(H,26,27)(H,25,28,29)
InChIKeyKDPTZKLEKGJVOF-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.13
Rot. Bonds5

About N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide

N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide (PubChem CID 144951489) has the molecular formula C18H15F3N8OS and a molecular weight of 448.43 g/mol. Its IUPAC name is N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide
PubChem CID144951489
Molecular FormulaC18H15F3N8OS
Molecular Weight448.43 g/mol
Exact Mass448.10
IUPAC NameN,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide
SMILESN/N=C(/CSc1n[nH]c(-c2ccc(-c3cc(C(F)(F)F)c4ncccc4c3)o2)n1)NN
InChIInChI=1S/C18H15F3N8OS/c19-18(20,21)11-7-10(6-9-2-1-5-24-15(9)11)12-3-4-13(30-12)16-25-17(29-28-16)31-8-14(26-22)27-23/h1-7H,8,22-23H2,(H,26,27)(H,25,28,29)
InChIKeyKDPTZKLEKGJVOF-UHFFFAOYSA-N
XLogP3.13
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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'}

Analyze N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide with MolForge

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Related Compounds

2-[[5-[5-[6-(trifluoromethyl)pyridin-3-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479862
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479972
6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 118480077
3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610023
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610049
1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141178
ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951385
N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane
CID 144951467
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol
CID 145085677
6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 147670964
6-Fluoro-8-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 38833035
3-[3-[(6-Fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 38842549

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide (CID 144951489) is N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide is N/N=C(/CSc1n[nH]c(-c2ccc(-c3cc(C(F)(F)F)c4ncccc4c3)o2)n1)NN.
What is the InChIKey of N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide?
The InChIKey is KDPTZKLEKGJVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8OS/c19-18(20,21)11-7-10(6-9-2-1-5-24-15(9)11)12-3-4-13(30-12)16-25-17(29-28-16)31-8-14(26-22)27-23/h1-7H,8,22-23H2,(H,26,27)(H,25,28,29).
What are the key properties of N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide has a molecular weight of 448.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 144951489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).