1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

C19H19F2N5O3 — CID 56518955

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1OC(F)F
InChIInChI=1S/C19H19F2N5O3/c1-11-23-17(26-25-11)13-4-3-5-14(9-13)24-19(27)22-10-12-6-7-15(28-2)16(8-12)29-18(20)21/h3-9,18H,10H2,1-2H3,(H2,22,24,27)(H,23,25,26)
InChIKeyWGOGOBRXQUAFJV-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.71
Rot. Bonds7

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 56518955) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID56518955
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1OC(F)F
InChIInChI=1S/C19H19F2N5O3/c1-11-23-17(26-25-11)13-4-3-5-14(9-13)24-19(27)22-10-12-6-7-15(28-2)16(8-12)29-18(20)21/h3-9,18H,10H2,1-2H3,(H2,22,24,27)(H,23,25,26)
InChIKeyWGOGOBRXQUAFJV-UHFFFAOYSA-N
XLogP3.71
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (CID 56518955) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is COc1ccc(CNC(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1OC(F)F.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is WGOGOBRXQUAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-11-23-17(26-25-11)13-4-3-5-14(9-13)24-19(27)22-10-12-6-7-15(28-2)16(8-12)29-18(20)21/h3-9,18H,10H2,1-2H3,(H2,22,24,27)(H,23,25,26).
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 403.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 56518955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).