1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine

C14H18F2N4 — CID 107431541

IUPAC1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
SMILESCCc1c(C(CC)NC)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N4/c1-4-12(17-3)14-13(5-2)20(19-18-14)9-6-7-10(15)11(16)8-9/h6-8,12,17H,4-5H2,1-3H3
InChIKeyCWRZGAVWPGWKTB-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.78
Rot. Bonds5

About 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine

1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine (PubChem CID 107431541) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
PubChem CID107431541
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
SMILESCCc1c(C(CC)NC)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N4/c1-4-12(17-3)14-13(5-2)20(19-18-14)9-6-7-10(15)11(16)8-9/h6-8,12,17H,4-5H2,1-3H3
InChIKeyCWRZGAVWPGWKTB-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431788
1-(5-ethyl-1-pyrimidin-5-yltriazol-4-yl)-N-methylpropan-1-amine
CID 107589592
1-[5-ethyl-1-(3-methoxyphenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 107431439
1-[1-(4-chloro-3-methoxyphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107622879
1-[5-ethyl-1-(5-fluoro-2-methylphenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 107431522
1-(3,4-difluorophenyl)-5-ethyltriazol-4-amine
CID 79501177
1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431655
1-[5-ethyl-1-(3-fluorophenyl)triazol-4-yl]-N-propylpropan-1-amine
CID 107431483
1-[1-(4-bromo-3-methylphenyl)-5-ethyltriazol-4-yl]-N-ethylpropan-1-amine
CID 107431611
1-[1-(2-bromo-5-methylphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431748
1-[1-(2,6-difluorophenyl)-5-ethyltriazol-4-yl]-N-ethylpropan-1-amine
CID 107431562
1-[1-(4-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431508

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine (CID 107431541) is 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine is CCc1c(C(CC)NC)nnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is CWRZGAVWPGWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-4-12(17-3)14-13(5-2)20(19-18-14)9-6-7-10(15)11(16)8-9/h6-8,12,17H,4-5H2,1-3H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 280.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 107431541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).