1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea

C19H19F2N5O — CID 55929885

IUPAC1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H19F2N5O/c1-13(10-15-16(20)8-5-9-17(15)21)24-19(27)22-11-18-25-23-12-26(18)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H2,22,24,27)
InChIKeyAXPXIGJOHLZLCM-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.98
Rot. Bonds6

About 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea

1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 55929885) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID55929885
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H19F2N5O/c1-13(10-15-16(20)8-5-9-17(15)21)24-19(27)22-11-18-25-23-12-26(18)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H2,22,24,27)
InChIKeyAXPXIGJOHLZLCM-UHFFFAOYSA-N
XLogP2.98
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 111454543
1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 94201454
2-methyl-3-(methylamino)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 119728210
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 86986978
2-methoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53497973
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 119291922
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 51940925
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119291921
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (CID 55929885) is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is CC(Cc1c(F)cccc1F)NC(=O)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is AXPXIGJOHLZLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-13(10-15-16(20)8-5-9-17(15)21)24-19(27)22-11-18-25-23-12-26(18)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H2,22,24,27).
What are the key properties of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 371.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 55929885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).