1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea

C19H18F2N10O — CID 169041774

IUPAC1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea
SMILESCc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(F)c2)cc1F
InChIInChI=1S/C19H18F2N10O/c1-11-3-5-13(7-15(11)20)30-17(24-26-28-30)9-22-19(32)23-10-18-25-27-29-31(18)14-6-4-12(2)16(21)8-14/h3-8H,9-10H2,1-2H3,(H2,22,23,32)
InChIKeyRELHBXXWGUDEIG-UHFFFAOYSA-N
MW440.42 g/mol
LogP1.53
Rot. Bonds6

About 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea

1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea (PubChem CID 169041774) has the molecular formula C19H18F2N10O and a molecular weight of 440.42 g/mol. Its IUPAC name is 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea
PubChem CID169041774
Molecular FormulaC19H18F2N10O
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea
SMILESCc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(F)c2)cc1F
InChIInChI=1S/C19H18F2N10O/c1-11-3-5-13(7-15(11)20)30-17(24-26-28-30)9-22-19(32)23-10-18-25-27-29-31(18)14-6-4-12(2)16(21)8-14/h3-8H,9-10H2,1-2H3,(H2,22,23,32)
InChIKeyRELHBXXWGUDEIG-UHFFFAOYSA-N
XLogP1.53
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea (CID 169041774) is 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea is Cc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(F)c2)cc1F.
What is the InChIKey of 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is RELHBXXWGUDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N10O/c1-11-3-5-13(7-15(11)20)30-17(24-26-28-30)9-22-19(32)23-10-18-25-27-29-31(18)14-6-4-12(2)16(21)8-14/h3-8H,9-10H2,1-2H3,(H2,22,23,32).
What are the key properties of 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea?
1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 440.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 169041774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).