1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea

C19H19F2N5O — CID 46354918

IUPAC1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea
SMILESCc1ccc(Cc2nc(CCNC(=O)Nc3cc(F)ccc3F)n[nH]2)cc1
InChIInChI=1S/C19H19F2N5O/c1-12-2-4-13(5-3-12)10-18-24-17(25-26-18)8-9-22-19(27)23-16-11-14(20)6-7-15(16)21/h2-7,11H,8-10H2,1H3,(H2,22,23,27)(H,24,25,26)
InChIKeyIDEHJDDQBGZWKE-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.35
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea

1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 46354918) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID46354918
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea
SMILESCc1ccc(Cc2nc(CCNC(=O)Nc3cc(F)ccc3F)n[nH]2)cc1
InChIInChI=1S/C19H19F2N5O/c1-12-2-4-13(5-3-12)10-18-24-17(25-26-18)8-9-22-19(27)23-16-11-14(20)6-7-15(16)21/h2-7,11H,8-10H2,1H3,(H2,22,23,27)(H,24,25,26)
InChIKeyIDEHJDDQBGZWKE-UHFFFAOYSA-N
XLogP3.35
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea (CID 46354918) is 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea is Cc1ccc(Cc2nc(CCNC(=O)Nc3cc(F)ccc3F)n[nH]2)cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is IDEHJDDQBGZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-12-2-4-13(5-3-12)10-18-24-17(25-26-18)8-9-22-19(27)23-16-11-14(20)6-7-15(16)21/h2-7,11H,8-10H2,1H3,(H2,22,23,27)(H,24,25,26).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea?
1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 371.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 46354918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).