1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea

C14H17F2N5O2 — CID 72936586

IUPAC1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea
SMILESCc1cc(OC(F)F)ccc1NC(=O)NCCCn1ccnn1
InChIInChI=1S/C14H17F2N5O2/c1-10-9-11(23-13(15)16)3-4-12(10)19-14(22)17-5-2-7-21-8-6-18-20-21/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,17,19,22)
InChIKeyWORWUZSDUOXWGK-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.40
Rot. Bonds7

About 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea

1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea (PubChem CID 72936586) has the molecular formula C14H17F2N5O2 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea
PubChem CID72936586
Molecular FormulaC14H17F2N5O2
Molecular Weight325.32 g/mol
Exact Mass325.14
IUPAC Name1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea
SMILESCc1cc(OC(F)F)ccc1NC(=O)NCCCn1ccnn1
InChIInChI=1S/C14H17F2N5O2/c1-10-9-11(23-13(15)16)3-4-12(10)19-14(22)17-5-2-7-21-8-6-18-20-21/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,17,19,22)
InChIKeyWORWUZSDUOXWGK-UHFFFAOYSA-N
XLogP2.40
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)-2-methylphenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 118782826
1-[4-(difluoromethoxy)phenyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 51085276
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 19475661
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
1-(3-hydroxypropyl)-3-(4-methoxy-2-methylphenyl)urea
CID 110933093
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 124616477
1-[4-(difluoromethoxy)-2-methylphenyl]-3-[1-(3-methyl-2-pyridinyl)propan-2-yl]urea
CID 74242617
1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea
CID 94652276
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
CID 75502071
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912
4-(difluoromethoxy)-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323728
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea (CID 72936586) is 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea is Cc1cc(OC(F)F)ccc1NC(=O)NCCCn1ccnn1.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea?
The InChIKey is WORWUZSDUOXWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O2/c1-10-9-11(23-13(15)16)3-4-12(10)19-14(22)17-5-2-7-21-8-6-18-20-21/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,17,19,22).
What are the key properties of 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea?
1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea has a molecular weight of 325.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea is sourced from PubChem (CID 72936586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).