tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate

C16H20FN5O3 — CID 56789257

IUPACtert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate
SMILESCC(C(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1F)n1cncn1
InChIInChI=1S/C16H20FN5O3/c1-10(22-9-18-8-19-22)14(23)21-13-7-11(5-6-12(13)17)20-15(24)25-16(2,3)4/h5-10H,1-4H3,(H,20,24)(H,21,23)
InChIKeyLOMQXYVNRACMDD-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate

tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate (PubChem CID 56789257) has the molecular formula C16H20FN5O3 and a molecular weight of 349.37 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate
PubChem CID56789257
Molecular FormulaC16H20FN5O3
Molecular Weight349.37 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate
SMILESCC(C(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1F)n1cncn1
InChIInChI=1S/C16H20FN5O3/c1-10(22-9-18-8-19-22)14(23)21-13-7-11(5-6-12(13)17)20-15(24)25-16(2,3)4/h5-10H,1-4H3,(H,20,24)(H,21,23)
InChIKeyLOMQXYVNRACMDD-UHFFFAOYSA-N
XLogP2.96
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16783732
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
N-[5-chloro-2-(ethylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 75517942
N-[4-fluoro-2-(2-fluoroanilino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 75520222
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
N-(2-amino-4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16786257
N-[2-(2,4-difluoroanilino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 86784056
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate (CID 56789257) is tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate is CC(C(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1F)n1cncn1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate?
The InChIKey is LOMQXYVNRACMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O3/c1-10(22-9-18-8-19-22)14(23)21-13-7-11(5-6-12(13)17)20-15(24)25-16(2,3)4/h5-10H,1-4H3,(H,20,24)(H,21,23).
What are the key properties of tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate has a molecular weight of 349.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamate is sourced from PubChem (CID 56789257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).