1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea

C17H13Cl2F2N5O2 — CID 24814514

IUPAC1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea
SMILESCc1nn(-c2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C17H13Cl2F2N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-13(11(18)7-12(14)19)23-16(27)22-10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,22,23,27)
InChIKeyODPZMXJZQIPGAY-UHFFFAOYSA-N
MW428.23 g/mol
LogP4.69
Rot. Bonds4

About 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea

1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea (PubChem CID 24814514) has the molecular formula C17H13Cl2F2N5O2 and a molecular weight of 428.23 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea
PubChem CID24814514
Molecular FormulaC17H13Cl2F2N5O2
Molecular Weight428.23 g/mol
Exact Mass427.04
IUPAC Name1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea
SMILESCc1nn(-c2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C17H13Cl2F2N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-13(11(18)7-12(14)19)23-16(27)22-10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,22,23,27)
InChIKeyODPZMXJZQIPGAY-UHFFFAOYSA-N
XLogP4.69
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea (CID 24814514) is 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea is Cc1nn(-c2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea?
The InChIKey is ODPZMXJZQIPGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-13(11(18)7-12(14)19)23-16(27)22-10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,22,23,27).
What are the key properties of 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea?
1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea has a molecular weight of 428.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 24814514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).