N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

C17H20FN5S — CID 47025411

IUPACN'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1ccc(-n2cncn2)c(F)c1)c1ccsc1
InChIInChI=1S/C17H20FN5S/c1-22(2)17(14-5-6-24-10-14)9-19-8-13-3-4-16(15(18)7-13)23-12-20-11-21-23/h3-7,10-12,17,19H,8-9H2,1-2H3
InChIKeySKQUUEXJJFGYMX-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.86
Rot. Bonds7

About N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (PubChem CID 47025411) has the molecular formula C17H20FN5S and a molecular weight of 345.45 g/mol. Its IUPAC name is N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
PubChem CID47025411
Molecular FormulaC17H20FN5S
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC NameN'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1ccc(-n2cncn2)c(F)c1)c1ccsc1
InChIInChI=1S/C17H20FN5S/c1-22(2)17(14-5-6-24-10-14)9-19-8-13-3-4-16(15(18)7-13)23-12-20-11-21-23/h3-7,10-12,17,19H,8-9H2,1-2H3
InChIKeySKQUUEXJJFGYMX-UHFFFAOYSA-N
XLogP2.86
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The IUPAC name of N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (CID 47025411) is N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The canonical SMILES for N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is CN(C)C(CNCc1ccc(-n2cncn2)c(F)c1)c1ccsc1.
What is the InChIKey of N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The InChIKey is SKQUUEXJJFGYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5S/c1-22(2)17(14-5-6-24-10-14)9-19-8-13-3-4-16(15(18)7-13)23-12-20-11-21-23/h3-7,10-12,17,19H,8-9H2,1-2H3.
What are the key properties of N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine has a molecular weight of 345.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is sourced from PubChem (CID 47025411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).