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

C17H20FN5S — CID 94065473

IUPAC(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)[C@H](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/t17-/m1/s1
InChIKeySKQUUEXJJFGYMX-QGZVFWFLSA-N
MW345.45 g/mol
LogP2.86
Rot. Bonds7

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

(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (PubChem CID 94065473) has the molecular formula C17H20FN5S and a molecular weight of 345.45 g/mol. Its IUPAC name is (1S)-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 Name(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
PubChem CID94065473
Molecular FormulaC17H20FN5S
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Name(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)[C@H](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/t17-/m1/s1
InChIKeySKQUUEXJJFGYMX-QGZVFWFLSA-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

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

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Launch Full Analysis

Related Compounds

N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 52502872
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 32634705
(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 94194234
4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
CID 117340419
1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea
CID 55589415
(3R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-methylpiperidin-3-amine
CID 95582573
(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 139021076
2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63069997

Frequently Asked Questions

What is the IUPAC name of (1S)-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 (1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (CID 94065473) is (1S)-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 (1S)-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 (1S)-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@H](CNCc1ccc(-n2cncn2)c(F)c1)c1ccsc1.
What is the InChIKey of (1S)-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-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of (1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
(1S)-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 (1S)-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 94065473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).