4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole

C11H11ClF2N4S — CID 167775047

IUPAC4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole
SMILESFC1(F)CN[C@H](Cn2cc(-c3sccc3Cl)nn2)C1
InChIInChI=1S/C11H11ClF2N4S/c12-8-1-2-19-10(8)9-5-18(17-16-9)4-7-3-11(13,14)6-15-7/h1-2,5,7,15H,3-4,6H2/t7-/m0/s1
InChIKeyGFYZCTLWPGKVGF-ZETCQYMHSA-N
MW304.75 g/mol
LogP2.66
Rot. Bonds3

About 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole

4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole (PubChem CID 167775047) has the molecular formula C11H11ClF2N4S and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole
PubChem CID167775047
Molecular FormulaC11H11ClF2N4S
Molecular Weight304.75 g/mol
Exact Mass304.04
IUPAC Name4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole
SMILESFC1(F)CN[C@H](Cn2cc(-c3sccc3Cl)nn2)C1
InChIInChI=1S/C11H11ClF2N4S/c12-8-1-2-19-10(8)9-5-18(17-16-9)4-7-3-11(13,14)6-15-7/h1-2,5,7,15H,3-4,6H2/t7-/m0/s1
InChIKeyGFYZCTLWPGKVGF-ZETCQYMHSA-N
XLogP2.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Chlorothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 61631281
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 62565641
3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole
CID 170977871
{1-[(5-chlorothiophen-2-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
CID 62055547
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
CID 62430688
N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62430859
N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62430860
N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62430861
1-(5-chlorothiophen-2-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62756679
1-(5-chlorothiophen-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 64302508
2-[4-[[(5-Chlorothiophen-2-yl)methylamino]methyl]triazol-1-yl]ethanamine
CID 65945371
N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66192643

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole?
The IUPAC name of 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole (CID 167775047) is 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole.
What is the SMILES notation for 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole?
The canonical SMILES for 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole is FC1(F)CN[C@H](Cn2cc(-c3sccc3Cl)nn2)C1.
What is the InChIKey of 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole?
The InChIKey is GFYZCTLWPGKVGF-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11ClF2N4S/c12-8-1-2-19-10(8)9-5-18(17-16-9)4-7-3-11(13,14)6-15-7/h1-2,5,7,15H,3-4,6H2/t7-/m0/s1.
What are the key properties of 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole?
4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole has a molecular weight of 304.75 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophen-2-yl)-1-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]triazole is sourced from PubChem (CID 167775047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).