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

C16H14F2N6O — CID 122441055

IUPAC1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C16H14F2N6O/c17-13-2-1-3-14(18)12(13)9-24-10-15(22-23-24)21-16(25)20-8-11-4-6-19-7-5-11/h1-7,10H,8-9H2,(H2,20,21,25)
InChIKeyAGZCGYAQKPYRGR-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.32
Rot. Bonds5

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

1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 122441055) has the molecular formula C16H14F2N6O and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea
PubChem CID122441055
Molecular FormulaC16H14F2N6O
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C16H14F2N6O/c17-13-2-1-3-14(18)12(13)9-24-10-15(22-23-24)21-16(25)20-8-11-4-6-19-7-5-11/h1-7,10H,8-9H2,(H2,20,21,25)
InChIKeyAGZCGYAQKPYRGR-UHFFFAOYSA-N
XLogP2.32
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-pyridin-3-ylpropanamide
CID 122441030
1-[(2,6-difluorophenyl)methyl]-N-methyltriazol-4-amine
CID 54446474
N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778426
(2R)-2-amino-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide
CID 122441064
2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide
CID 112522503
1-pyridin-2-yl-3-(pyridin-4-ylmethyl)urea
CID 47237582
1-(2,6-difluorophenyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea
CID 121165562
(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 122441072
1-[(2-fluorophenyl)methyl]-N-(2-pyridin-4-ylethyl)triazole-4-carboxamide
CID 42465768
1-[2-(2-fluorophenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 112970190
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea (CID 122441055) is 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is AGZCGYAQKPYRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O/c17-13-2-1-3-14(18)12(13)9-24-10-15(22-23-24)21-16(25)20-8-11-4-6-19-7-5-11/h1-7,10H,8-9H2,(H2,20,21,25).
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea?
1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 344.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 122441055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).