1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine

C14H18ClFN4 — CID 107431788

IUPAC1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
SMILESCCc1c(C(CC)NC)nnn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H18ClFN4/c1-4-12(17-3)14-13(5-2)20(19-18-14)11-7-9(15)6-10(16)8-11/h6-8,12,17H,4-5H2,1-3H3
InChIKeyLODZZYWNCPNLMK-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.29
Rot. Bonds5

About 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine

1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine (PubChem CID 107431788) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
PubChem CID107431788
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC Name1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
SMILESCCc1c(C(CC)NC)nnn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H18ClFN4/c1-4-12(17-3)14-13(5-2)20(19-18-14)11-7-9(15)6-10(16)8-11/h6-8,12,17H,4-5H2,1-3H3
InChIKeyLODZZYWNCPNLMK-UHFFFAOYSA-N
XLogP3.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431541
1-(5-ethyl-1-pyrimidin-5-yltriazol-4-yl)-N-methylpropan-1-amine
CID 107589592
1-[5-ethyl-1-(5-fluoro-2-methylphenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 107431522
1-[1-(4-chloro-3-methoxyphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107622879
1-[5-ethyl-1-(3-methoxyphenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 107431439
1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107577515
1-[5-ethyl-1-(3-fluorophenyl)triazol-4-yl]-N-propylpropan-1-amine
CID 107431483
1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431655
1-[1-(2-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-ethylpropan-1-amine
CID 107530955
1-[1-(2-bromo-5-methylphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431748
1-[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431480
1-[1-(2,6-difluorophenyl)-5-ethyltriazol-4-yl]-N-ethylpropan-1-amine
CID 107431562

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine (CID 107431788) is 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine is CCc1c(C(CC)NC)nnn1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is LODZZYWNCPNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-4-12(17-3)14-13(5-2)20(19-18-14)11-7-9(15)6-10(16)8-11/h6-8,12,17H,4-5H2,1-3H3.
What are the key properties of 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 296.78 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 107431788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).