1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea

C18H16F4N6O3 — CID 22624542

IUPAC1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
SMILESNNC(=O)Nc1ccc(-n2ncn(-c3ccc(OCC(F)(F)C(F)F)cc3)c2=O)cc1
InChIInChI=1S/C18H16F4N6O3/c19-15(20)18(21,22)9-31-14-7-5-12(6-8-14)27-10-24-28(17(27)30)13-3-1-11(2-4-13)25-16(29)26-23/h1-8,10,15H,9,23H2,(H2,25,26,29)
InChIKeyWZNQIJPFQLYYQK-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.30
Rot. Bonds7

About 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea

1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (PubChem CID 22624542) has the molecular formula C18H16F4N6O3 and a molecular weight of 440.36 g/mol. Its IUPAC name is 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
PubChem CID22624542
Molecular FormulaC18H16F4N6O3
Molecular Weight440.36 g/mol
Exact Mass440.12
IUPAC Name1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
SMILESNNC(=O)Nc1ccc(-n2ncn(-c3ccc(OCC(F)(F)C(F)F)cc3)c2=O)cc1
InChIInChI=1S/C18H16F4N6O3/c19-15(20)18(21,22)9-31-14-7-5-12(6-8-14)27-10-24-28(17(27)30)13-3-1-11(2-4-13)25-16(29)26-23/h1-8,10,15H,9,23H2,(H2,25,26,29)
InChIKeyWZNQIJPFQLYYQK-UHFFFAOYSA-N
XLogP2.30
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824639
(2R)-2-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]propanoyl chloride
CID 86751397
2-[2-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-1-yl]propanoyl chloride
CID 22904471
2-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxypent-4-en-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
CID 10814816
2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
CID 59966588
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
5-chloro-3-methyl-1-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 24682886
4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539
5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl chloride
CID 121268116
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-2-one
CID 3003621
(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide
CID 99777132
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one
CID 10650171

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?
The IUPAC name of 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (CID 22624542) is 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is NNC(=O)Nc1ccc(-n2ncn(-c3ccc(OCC(F)(F)C(F)F)cc3)c2=O)cc1.
What is the InChIKey of 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?
The InChIKey is WZNQIJPFQLYYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O3/c19-15(20)18(21,22)9-31-14-7-5-12(6-8-14)27-10-24-28(17(27)30)13-3-1-11(2-4-13)25-16(29)26-23/h1-8,10,15H,9,23H2,(H2,25,26,29).
What are the key properties of 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?
1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea has a molecular weight of 440.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is sourced from PubChem (CID 22624542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).