3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

C18H16ClFN4O2 — CID 87000979

IUPAC3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCOc1ccc(F)cc1Cl)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H16ClFN4O2/c19-16-9-14(20)3-6-17(16)26-8-7-18(25)23-15-4-1-13(2-5-15)10-24-12-21-11-22-24/h1-6,9,11-12H,7-8,10H2,(H,23,25)
InChIKeyGNTHUYODEBWQNC-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.53
Rot. Bonds7

About 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (PubChem CID 87000979) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
PubChem CID87000979
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCOc1ccc(F)cc1Cl)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H16ClFN4O2/c19-16-9-14(20)3-6-17(16)26-8-7-18(25)23-15-4-1-13(2-5-15)10-24-12-21-11-22-24/h1-6,9,11-12H,7-8,10H2,(H,23,25)
InChIKeyGNTHUYODEBWQNC-UHFFFAOYSA-N
XLogP3.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55778051
2-(3,4-dichlorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86929677
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360
3-(2-chloro-4-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 55778319
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
2-(2,5-dimethoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78860159
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 30886674
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 139968662
3-(cyclopropylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 60867982
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959825
(2S)-2-(4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 36518284

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (CID 87000979) is 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is O=C(CCOc1ccc(F)cc1Cl)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is GNTHUYODEBWQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-16-9-14(20)3-6-17(16)26-8-7-18(25)23-15-4-1-13(2-5-15)10-24-12-21-11-22-24/h1-6,9,11-12H,7-8,10H2,(H,23,25).
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 374.80 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 87000979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).