1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea

C14H10BrClN6O — CID 10091990

IUPAC1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C14H10BrClN6O/c15-8-2-1-3-10(6-8)17-14(23)18-12-7-9(16)4-5-11(12)13-19-21-22-20-13/h1-7H,(H2,17,18,23)(H,19,20,21,22)
InChIKeyKPIUSQVXLDOKOG-UHFFFAOYSA-N
MW393.63 g/mol
LogP3.93
Rot. Bonds3

About 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea

1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 10091990) has the molecular formula C14H10BrClN6O and a molecular weight of 393.63 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID10091990
Molecular FormulaC14H10BrClN6O
Molecular Weight393.63 g/mol
Exact Mass391.98
IUPAC Name1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C14H10BrClN6O/c15-8-2-1-3-10(6-8)17-14(23)18-12-7-9(16)4-5-11(12)13-19-21-22-20-13/h1-7H,(H2,17,18,23)(H,19,20,21,22)
InChIKeyKPIUSQVXLDOKOG-UHFFFAOYSA-N
XLogP3.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea (CID 10091990) is 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nn[nH]n1.
What is the InChIKey of 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is KPIUSQVXLDOKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN6O/c15-8-2-1-3-10(6-8)17-14(23)18-12-7-9(16)4-5-11(12)13-19-21-22-20-13/h1-7H,(H2,17,18,23)(H,19,20,21,22).
What are the key properties of 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea?
1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 393.63 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10091990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).