3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine

C21H25FN4O — CID 170338580

IUPAC3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1ccc(-c2ncn(-c3ccc(OC(C)(C)F)cc3)n2)cc1
InChIInChI=1S/C21H25FN4O/c1-21(2,22)27-19-12-10-18(11-13-19)26-15-24-20(25-26)17-8-6-16(7-9-17)5-4-14-23-3/h6-13,15,23H,4-5,14H2,1-3H3
InChIKeyPPORJWWZTMUQRV-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.17
Rot. Bonds8

About 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine

3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine (PubChem CID 170338580) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine
PubChem CID170338580
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1ccc(-c2ncn(-c3ccc(OC(C)(C)F)cc3)n2)cc1
InChIInChI=1S/C21H25FN4O/c1-21(2,22)27-19-12-10-18(11-13-19)26-15-24-20(25-26)17-8-6-16(7-9-17)5-4-14-23-3/h6-13,15,23H,4-5,14H2,1-3H3
InChIKeyPPORJWWZTMUQRV-UHFFFAOYSA-N
XLogP4.17
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
CID 170370867
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
1-(2-chlorophenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
CID 118675196
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
CID 175042096
1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 118675053
O-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydroxylamine
CID 138680479
1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 149399658
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 118675044
1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
CID 158427589

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine (CID 170338580) is 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine is CNCCCc1ccc(-c2ncn(-c3ccc(OC(C)(C)F)cc3)n2)cc1.
What is the InChIKey of 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine?
The InChIKey is PPORJWWZTMUQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-21(2,22)27-19-12-10-18(11-13-19)26-15-24-20(25-26)17-8-6-16(7-9-17)5-4-14-23-3/h6-13,15,23H,4-5,14H2,1-3H3.
What are the key properties of 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine?
3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine has a molecular weight of 368.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 170338580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).