N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C18H18F2N4O — CID 75472465

IUPACN-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NC(C)COc3ccc(F)c(F)c3)c2)n[nH]1
InChIInChI=1S/C18H18F2N4O/c1-11(10-25-15-6-7-16(19)17(20)9-15)21-14-5-3-4-13(8-14)18-22-12(2)23-24-18/h3-9,11,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyBXPKJMBYWOTLEH-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.94
Rot. Bonds6

About N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 75472465) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID75472465
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NC(C)COc3ccc(F)c(F)c3)c2)n[nH]1
InChIInChI=1S/C18H18F2N4O/c1-11(10-25-15-6-7-16(19)17(20)9-15)21-14-5-3-4-13(8-14)18-22-12(2)23-24-18/h3-9,11,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyBXPKJMBYWOTLEH-UHFFFAOYSA-N
XLogP3.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

"2-(4-fluorophenoxy)-N-[3-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide"
CID 91889077
2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 54575475
1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea
CID 68685811
(R)-1-{2-[5-(3-Amino-phenyl)-2H-[1,2,4]triazol-3-yl]-piperidin-1-yl}-2-phenoxy-ethanone
CID 68687135
N-[4-fluoro-3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687466
N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687530
2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide
CID 68687608
1-(3-{5-[(R)-1-(2-Phenoxy-acetyl)-piperidin-2-yl]-1H-[1,2,4]triazol-3-yl}-phenyl)-azetidin-2-one
CID 68688175
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide
CID 68688283
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68688735
N-[2-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68689167
N-[3-[1-methyl-5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 118738112

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 75472465) is N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(NC(C)COc3ccc(F)c(F)c3)c2)n[nH]1.
What is the InChIKey of N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is BXPKJMBYWOTLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-11(10-25-15-6-7-16(19)17(20)9-15)21-14-5-3-4-13(8-14)18-22-12(2)23-24-18/h3-9,11,21H,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 344.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenoxy)propan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 75472465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).