1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea

C17H15F2N5O — CID 56826977

IUPAC1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESO=C(NCc1cc(F)ccc1F)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H15F2N5O/c18-14-4-5-16(19)13(7-14)8-21-17(25)23-15-3-1-2-12(6-15)9-24-11-20-10-22-24/h1-7,10-11H,8-9H2,(H2,21,23,25)
InChIKeyRATONNKPSKXJTR-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.93
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea

1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea (PubChem CID 56826977) has the molecular formula C17H15F2N5O and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
PubChem CID56826977
Molecular FormulaC17H15F2N5O
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESO=C(NCc1cc(F)ccc1F)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H15F2N5O/c18-14-4-5-16(19)13(7-14)8-21-17(25)23-15-3-1-2-12(6-15)9-24-11-20-10-22-24/h1-7,10-11H,8-9H2,(H2,21,23,25)
InChIKeyRATONNKPSKXJTR-UHFFFAOYSA-N
XLogP2.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-(2,4-difluorophenoxy)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55751613
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
1-naphthalen-2-yl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 78832324
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-2-carboxamide
CID 60944276
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 17171349
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea (CID 56826977) is 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea is O=C(NCc1cc(F)ccc1F)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The InChIKey is RATONNKPSKXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O/c18-14-4-5-16(19)13(7-14)8-21-17(25)23-15-3-1-2-12(6-15)9-24-11-20-10-22-24/h1-7,10-11H,8-9H2,(H2,21,23,25).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea has a molecular weight of 343.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 56826977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).