1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea

C21H16ClFN10O — CID 169041918

IUPAC1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCc1ncnn1-c1ccc2cccnc2c1)NCc1nnnn1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H16ClFN10O/c22-16-6-5-14(8-17(16)23)33-20(29-30-31-33)11-26-21(34)25-10-19-27-12-28-32(19)15-4-3-13-2-1-7-24-18(13)9-15/h1-9,12H,10-11H2,(H2,25,26,34)
InChIKeyWBQDVDHBFMVJIL-UHFFFAOYSA-N
MW478.88 g/mol
LogP2.58
Rot. Bonds6

About 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea

1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 169041918) has the molecular formula C21H16ClFN10O and a molecular weight of 478.88 g/mol. Its IUPAC name is 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID169041918
Molecular FormulaC21H16ClFN10O
Molecular Weight478.88 g/mol
Exact Mass478.12
IUPAC Name1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCc1ncnn1-c1ccc2cccnc2c1)NCc1nnnn1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H16ClFN10O/c22-16-6-5-14(8-17(16)23)33-20(29-30-31-33)11-26-21(34)25-10-19-27-12-28-32(19)15-4-3-13-2-1-7-24-18(13)9-15/h1-9,12H,10-11H2,(H2,25,26,34)
InChIKeyWBQDVDHBFMVJIL-UHFFFAOYSA-N
XLogP2.58
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea (CID 169041918) is 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea is O=C(NCc1ncnn1-c1ccc2cccnc2c1)NCc1nnnn1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is WBQDVDHBFMVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN10O/c22-16-6-5-14(8-17(16)23)33-20(29-30-31-33)11-26-21(34)25-10-19-27-12-28-32(19)15-4-3-13-2-1-7-24-18(13)9-15/h1-9,12H,10-11H2,(H2,25,26,34).
What are the key properties of 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?
1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 478.88 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 169041918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).