N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine

C14H18BrFN4S — CID 106462568

IUPACN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(F)cc1)c1c(Br)nnn1C
InChIInChI=1S/C14H18BrFN4S/c1-3-8-17-12(13-14(15)18-19-20(13)2)9-21-11-6-4-10(16)5-7-11/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyDQFGYOYQVBBHGO-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.55
Rot. Bonds7

About N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine (PubChem CID 106462568) has the molecular formula C14H18BrFN4S and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
PubChem CID106462568
Molecular FormulaC14H18BrFN4S
Molecular Weight373.30 g/mol
Exact Mass372.04
IUPAC NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(F)cc1)c1c(Br)nnn1C
InChIInChI=1S/C14H18BrFN4S/c1-3-8-17-12(13-14(15)18-19-20(13)2)9-21-11-6-4-10(16)5-7-11/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyDQFGYOYQVBBHGO-UHFFFAOYSA-N
XLogP3.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 106462211
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 106462563
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 106464774
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 66065121
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine
CID 106462592
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
CID 106462247
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 106464746
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 106462207

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine (CID 106462568) is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine is CCCNC(CSc1ccc(F)cc1)c1c(Br)nnn1C.
What is the InChIKey of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
The InChIKey is DQFGYOYQVBBHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4S/c1-3-8-17-12(13-14(15)18-19-20(13)2)9-21-11-6-4-10(16)5-7-11/h4-7,12,17H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine has a molecular weight of 373.30 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 106462568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).