1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C10H9F2N5O — CID 54880059

IUPAC1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESO=C(NCc1ncn[nH]1)Nc1ccc(F)cc1F
InChIInChI=1S/C10H9F2N5O/c11-6-1-2-8(7(12)3-6)16-10(18)13-4-9-14-5-15-17-9/h1-3,5H,4H2,(H2,13,16,18)(H,14,15,17)
InChIKeyOJXLXPSUJSCQFW-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.40
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 54880059) has the molecular formula C10H9F2N5O and a molecular weight of 253.21 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID54880059
Molecular FormulaC10H9F2N5O
Molecular Weight253.21 g/mol
Exact Mass253.08
IUPAC Name1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESO=C(NCc1ncn[nH]1)Nc1ccc(F)cc1F
InChIInChI=1S/C10H9F2N5O/c11-6-1-2-8(7(12)3-6)16-10(18)13-4-9-14-5-15-17-9/h1-3,5H,4H2,(H2,13,16,18)(H,14,15,17)
InChIKeyOJXLXPSUJSCQFW-UHFFFAOYSA-N
XLogP1.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523735
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
1-(2,4-difluorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63311976
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 97064313
1-(2,4-difluorophenyl)-3-(5-ethyl-1H-pyrazol-3-yl)urea
CID 104620412

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 54880059) is 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is O=C(NCc1ncn[nH]1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is OJXLXPSUJSCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O/c11-6-1-2-8(7(12)3-6)16-10(18)13-4-9-14-5-15-17-9/h1-3,5H,4H2,(H2,13,16,18)(H,14,15,17).
What are the key properties of 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 253.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 54880059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).