N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide

C21H23FN4O2 — CID 42777391

IUPACN-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
SMILESCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)CC(C)C)cc2)n1
InChIInChI=1S/C21H23FN4O2/c1-4-28-21-24-20(15-6-5-7-16(22)13-15)26(25-21)18-10-8-17(9-11-18)23-19(27)12-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,23,27)
InChIKeyHCMSJXQHQRWEQK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.46
Rot. Bonds7

About N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide

N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide (PubChem CID 42777391) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
PubChem CID42777391
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
SMILESCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)CC(C)C)cc2)n1
InChIInChI=1S/C21H23FN4O2/c1-4-28-21-24-20(15-6-5-7-16(22)13-15)26(25-21)18-10-8-17(9-11-18)23-19(27)12-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,23,27)
InChIKeyHCMSJXQHQRWEQK-UHFFFAOYSA-N
XLogP4.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177065
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42809971
N-[4-[3-ethoxy-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 42809966
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 3568210
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 4252736
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
CID 42777466
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide (CID 42777391) is N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide is CCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)CC(C)C)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
The InChIKey is HCMSJXQHQRWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-4-28-21-24-20(15-6-5-7-16(22)13-15)26(25-21)18-10-8-17(9-11-18)23-19(27)12-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,23,27).
What are the key properties of N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide has a molecular weight of 382.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 42777391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).